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To enable personalized medicine, it is important yet highly challenging to accurately predict disease-causing mutations in target proteins at high throughput. Previous computational methods have been developed using evolutionary information in combination with various biochemical and structural features of protein residues to discriminate neutral vs. deleterious mutations. However, the power of these methods is often limited because they either assume known protein structures or treat residues independently without fully considering their interactions. To address the above limitations, we build upon recent progress in machine learning, network analysis, and protein language models, and develop a sequences-based variant site prediction workflow based on the protein residue contact networks: 1. We employ and integrate various methods of building protein residue networks using state-of-the-art coevolution analysis tools (RaptorX, DeepMetaPSICOV, and SPOT-Contact) powered by deep learning. 2. We use machine learning algorithms (Random Forest, Gradient Boosting, and Extreme Gradient Boosting) to optimally combine 20 network centrality scores to jointly predict key residues as hot spots for disease mutations. 3. Using a dataset of 107 proteins rich in disease mutations, we rigorously evaluate the network scores individually and collectively (via machine learning). This work supports a promising strategy of combining an ensemble of network scores based on different coevolution analysis methods (and optionally predictive scores from other methods) via machine learning to predict hotspot sites of disease mutations, which will inform downstream applications of disease diagnosis and targeted drug design. [ABSTRACT FROM AUTHOR]

The Longshou Shan, located in western China, plays a crucial role in connecting the Tarim Continent with the North China Craton. It provides valuable insights into the Cenozoic intracontinental deformation, the complex dynamics of Eurasian tectonics, and the relationship between the pre-Cenozoic Tethys and Central Asian orogenic systems. Consequently, comprehending the evolution of the Phanerozoic era in this region holds immense significance. Zircon (U-Th)/He (ZHe) dating was conducted on three granite samples (n = 18) collected from the Longshou Shan. The ZHe dates of these granite rocks range from 7.2 to 517.7 Ma, showing a negative correlation with eU values. Furthermore, a limestone sample from the Longshou Shan yielded ZHe (n = 4) ages of 172.0–277.1 Ma and AHe (n = 4) ages of 17–111.9 Ma. The area has undergone complex tectonic processes involving multiple phases of uplift and burial. Using both forward and inverse modeling methods, we aim to establish plausible thermal histories. Our models reveal: (1) Late Paleozoic unroofing; (2) Early Mesozoic cooling and Late Mesozoic regional stabilization; and (3) Cenozoic reheating and subsequent cooling. By investigating the intricate thermal history of the Longshou Shan through multi-method modeling, we compare different approaches and assess the capabilities of single ZHe dating for understanding a thermal history. This research contributes to unraveling the region's geological complexities and aids in evaluating various modeling methods. [ABSTRACT FROM AUTHOR]

Aspect-based sentiment analysis (ABSA) aims to automatically identify the sentiment polarity of specific aspect words in a given sentence or document. Existing studies have recognised the value of interactive learning in ABSA and have developed various methods to precisely model aspect words and their contexts through interactive learning. However, these methods mostly take a shallow interactive way to model aspect words and their contexts, which may lead to the lack of complex sentiment information. To solve this issue, we propose a Lightweight Multilayer Interactive Attention Network (LMIAN) for ABSA. Specifically, we first employ a pre-trained language model to initialise word embedding vectors. Second, an interactive computational layer is designed to build correlations between aspect words and their contexts. Such correlation degree is calculated by multiple computational layers with neural attention models. Third, we use a parameter-sharing strategy among the computational layers. This allows the model to learn complex sentiment features with lower memory costs. Finally, LMIAN conducts instance validation on six publicly available sentiment analysis datasets. Extensive experiments show that LMIAN performs better than other advanced methods with relatively low memory consumption. [ABSTRACT FROM AUTHOR]

Here, an imine‐linked‐based spherical covalent organic framework (COF) was prepared at room temperature. The as‐synthesized spherical COF served as an adsorbent in dispersive solid‐phase extraction (dSPE), by its virtue of great surface area (1542.68 m2/g), regular distribution of pore size (2.95 nm), and excellent stability. Therefore, a simple and high‐efficiency dispersive solid phase extraction method based on a spherical COF coupled with high‐performance liquid chromatography‐tandem mass spectrometry (HPLC‐MS/MS) was established to determine aryl organophosphate esters in biological samples. This approach displayed favorable linearity in the range of 10.0–1000.0 ng/L (r > 0.9989), a high signal enhancement factor (58.8–181.8 folds) with low limits of detection (0.3–3.3 ng/L). Moreover, it could effectively eliminate complex matrix interference to accurately extract seven aryl organophosphate esters from mouse serum and tissue samples with spiked recoveries of 82.0%–117.4%. The as‐synthesized spherical COF has been successfully applied in sample preparation. The dSPE‐HPLC‐MS/MS method based on a spherical COF has potential application to study the pollutants' metabolism in vivo. [ABSTRACT FROM AUTHOR]

Kolmogorov–Smirnov (KS) statistic is a non-parametric statistic based on the empirical distribution function. For the one-sample case, it uses the supremum distance between an empirical distribution function (EDF) and a pre-specified cumulative distribution function (CDF). For two-sample case, it measures the maximum of the distance between two EDFs. KS test, as well as other EDF-based tests such as the Anderson-Darling (AD) test and Cramer-von Mises (CvM) test, has been widely used in statistical analysis. To address and compare the performance of these test statistics, we have conducted a simulation study comparing the type I error and power of the KS test, the CvM test, the AD test, and the Chi-squared test. Our study includes both one sample and two sample tests and for both independent and correlated samples. Our study showed that if we do not have prior information about the tested distributions, EDF-based tests are better. However, so long as we have prior information about the tested distribution and the density of two distributions is bell-shaped and we are expecting differences in variance/sparseness, then the Chi-squared test may be more preferable. When correlation exists between tested samples, adjustment on the informative sample size is important and required. [ABSTRACT FROM AUTHOR]

Aspect-based sentiment analysis (ABSA) aims to automatically identify the sentiment polarity of specific aspect words in a given sentence or document. Existing studies have recognised the value of interactive learning in ABSA and have developed various methods to precisely model aspect words and their contexts through interactive learning. However, these methods mostly take a shallow interactive way to model aspect words and their contexts, which may lead to the lack of complex sentiment information. To solve this issue, we propose a Lightweight Multilayer Interactive Attention Network (LMIAN) for ABSA. Specifically, we first employ a pre-trained language model to initialise word embedding vectors. Second, an interactive computational layer is designed to build correlations between aspect words and their contexts. Such correlation degree is calculated by multiple computational layers with neural attention models. Third, we use a parameter-sharing strategy among the computational layers. This allows the model to learn complex sentiment features with lower memory costs. Finally, LMIAN conducts instance validation on six publicly available sentiment analysis datasets. Extensive experiments show that LMIAN performs better than other advanced methods with relatively low memory consumption. [ABSTRACT FROM AUTHOR]

The Qilian–Haiyuan fault zone in the northeastern Tibetan Plateau has been the source of strong earthquakes in the region. In its middle segment, the Jinqianghe fault is an important active fault within the Tianzhu seismic gap; however, little is known about its slip behavior. To present a new horizontal displacement distribution along this fault, we used WorldView‐2 stereo pairs and unmanned aerial vehicle‐based photogrammetry to construct digital elevation models to obtain a detailed tectono‐geomorphic interpretation and geomorphic offsets. The offset marker measurements yielded 135 geomorphic displacements and 8 offset clusters. Radiocarbon dating was used to establish the regional age sequence of the geomorphic units in offset fluvial terraces at four study sites. The displacements and ages linked the offset clusters with the geomorphic unit sequence; the Holocene strike‐slip rate of the Jinqianghe fault was estimated to 4.8–5.6 mm/a at ∼4–12 ka and 2.9–4.7 mm/a from ∼4 ka. Three recent earthquakes (with a recurrence interval of ∼1000 years) represent an active seismic period, revealing the potential seismic hazard along this fault because it has not ruptured in the last 1500 years. [ABSTRACT FROM AUTHOR]

Hydrothermal method is widely used in the synthesis of perovskite-type oxides, whereas few studies are reported for the nucleation mechanism, so that the relationship between the crystal structures and reactive activities of reactants and products is still unknown. Herein, the reaction processes are analyzed on the basis of XRD, SEM and Raman characterizations, and the nucleation mechanism is investigated for the hydrothermal synthesis of MZrO 3 (M = Ba, Sr, Ca). We propose that the negative charged cyclic tetramer complexes [Zr 4 (OH) 8 (OH) 16 ]8- form in the hydrothermal reaction, which play major roles in the nucleation process. The tetramer complexes continually dehydrate and condensate to form substructural units composed of alkali-earth ions and 6-fold Zr tetramers; substructural units further dehydrate and distort to form perovskite structures. The reactive activation energy increases with the decreasing of M2+ (M = Ba, Sr, Ca) ionic radius because the incorporation of smaller A site ions in the perovskite structure is accompanied by greater rotation and distortion of the ZrO 6 octahedra, leading to the decrease of reactive activity accordingly. In a word, the proposed nucleation mechanism in this paper is of great significance for the study of perovskite. [ABSTRACT FROM AUTHOR]

• MS@COFs-F4 with high fluorine content was synthesized at room temperature. • MS@COFs-F4 possess low surface energy and superhydrophobicity. • MS@COFs-F4 excels in adsorption and efficient oil–water separation. • The application of MS@COFs-F4 extends to the cleanup of crude oils. • MS@COFs-F4 exhibits flame retardant properties and self-cleaning capabilities. Frequent oil spills cause substantial economic losses and pose a significant threat to human life. Urgent measures must be taken to develop a highly effective approach to mitigating oil spills and minimizing their potential consequences. Herein, we synthesized MS@COFs-F, fluorinated covalent organic framework-decorated superhydrophobic sponges, to clean up crude oil spills efficiently. The synthesis method involved a simple and effective room-temperature approach, utilizing 2,4,6-tris(4-aminophenyl)-1,3,5-triazine (TAPT) as the amine monomer and binding it with three aldehyde monomers of varying fluoride content. The MS@COFs-F with the highest fluorine content, known as MS@COFs-F4, exhibited low surface energy, superhydrophobicity (water contact angle of 155.7°), a large specific surface area of 180 m2/g, and exceptional chemical, mechanical, and thermal stability. MS@COFs-F4 demonstrated remarkable effectiveness in adsorbing crude oils and organic solvents of diverse viscosities, exhibiting an adsorption capacity between 68.5 and 125.9 g/g, achieving an oil–water separation efficiency exceeding 97.0 %. Additionally, MS@COFs-F4 showcased self-cleaning and flame-retardant properties, further enhancing its suitability for real-world applications. MS@COFs-F4 holds the potential to offer a novel, safe, and effective approach in addressing oil spill incidents. [ABSTRACT FROM AUTHOR]

• The Huangcheng basin has undergone three compression events since 100 Ma. • Slickenside analysis reveals north–south and east–west compression stresses. • Cretaceous sedimentary rocks in the area are sourced from the Qilian Shan-Nan Shan Block and Alashan Block. The sedimentary rocks in the Hexi Corridor, north-eastern Tibetan Plateau, contain information about crustal deformation during and after the closure of the Meso-Tethys Ocean and the growth of the Tibetan Plateau. This study examines the origin and deformation of Late Mesozoic sedimentary rocks in the Huangcheng basin where the source of Late Mesozoic sedimentary rocks and deformation styles of faults and folds remain controversial. Results from field mapping, fault kinematic analysis, and detrital zircon analysis suggest that the study region might have experienced three episodes of compression events since 100 Ma. The first episode is characterized by north–south compression, which could reflect the convergence between the Alashan and the Qilian Shan-Nan Shan. The second episode reflects the reactivation of the thrust faults related to the far-field effect resulting from the closure of the Neo-Tethys Ocean. The third episode is the regional east–west trending thrust due to the block extrusion. One set of slickensides indicates north–south compression while a second set implies nearly east–west compression, which could represent different stress orientations between the first two episodes and the third episode. Eleven detrital zircon samples from the Cretaceous to Neogene strata were collected for detrital zircon U-Pb dating and rare earth element analysis. Zircon U-Pb ages show major peaks around 265 Ma and 455 Ma with a notable lack of ages around 1.0 Ga. We infer that the source of the Neogene sedimentary rocks was the Qilian Shan while the sources of the Cretaceous sedimentary rocks were the Qilian Shan and Alashan. [ABSTRACT FROM AUTHOR]

• The Riganpei Co fault is divided into four segments based on the distribution of displacements. • The COPD within 0–30 m for each segment reveals that at least four large earthquakes ruptured this fault. • Reconstructed slip distribution shows a complex pattern of strong earthquake activities on different segments of the fault. High-resolution topographic datasets are useful for revealing offset features of fault geomorphology and are thus important for reconstructing the evolution history of faults. The Riganpei Co fault, located in the central Tibetan Plateau, is an important active fault on the northern boundary of the Bangong-Nujiang suture zone. In this study, WorldView-2 stereo images were used to generate high-resolution topographic data in a 1 km range on both flanks of the middle section of the Riganpei Co fault. We interpreted the tectonic geomorphology along the fault, classified it into distinct units, and measured the horizontal displacement of each unit. Within approximately 70 km along the fault, we obtained 396 displacement measurements ranging from 0 to 60 m. Given the evident uneven distribution of displacement, the fault was divided into four segments. In each fault segment, the reconstructed slip distributions revealed a tendency of larger displacements in the center and smaller displacements toward the ends. The cumulative offset probability distribution (COPD) of displacements displays 4–5 offset clusters in the range of 0–30 m for each segment, suggesting that at least four large earthquakes ruptured this fault. The binned COPD demonstrated that there are differences in the displacement accumulation modes among these fault segments, where the middle segment follows a characteristic slip accumulation mode. Reconstructed cumulative slip profiles revealed a complex pattern of strong earthquake activities along the Riganpei Co fault. [ABSTRACT FROM AUTHOR]

Spinal Cord ischemia-reperfusion injury (SCII) is one of the most destructive complications in thoracic-abdominal aortic surgery, which can cause physical abnormalities, paralysis and even brain death. Evidence has shown that perillaldehyde (PAH) can ameliorate rat's cerebra ischemia-reperfusion injury. However, the effect of PAH on SCII remains unknown. The current study established SCII rat models and oxygen and glucose deprivation/reoxygenation-induced BV2 microglia models to explore whether PAH could alleviate SCII symptoms and to investigate underlying mechanism. SCII rats underwent severe neurologic motor dysfunction and histopathologic injury compared with the normal rats, which are exhibited by loss of motor neurons and decrease of nissl bodies. Treatment with PAH significantly ameliorated motor dysfunction and neuron damage. PAH downregulated the expression of NLR family pyrin domain containing 3, cleaved/pro caspase-1, interleukin-1β and interleukin-18 in spinal cord tissues of SCII rats. Besides, the contents of oxidative stress-related factors superoxide dismutase, manganese-dependent superoxide dismutase, catalase and glutathione peroxidase were significantly increased and malondialdehyde content was decreased after PAH treatment. PAH treatment upregulated the expression of nuclear factor-E2-related factor 2 and heme oxygenase-1 in spinal cord tissues of SCII rats. Our in vitro study confirmed that PAH inhibited microglial activation by activating the nuclear factor-E2-related factor 2/heme oxygenase-1 pathway, exhibited by alleviated inflammation and oxidative stress. This study elucidates that PAH has the potential value for treating SCII, which provides an experimental basis for clinical trials in the future. [ABSTRACT FROM AUTHOR]

Paleoseismic studies are critical for the assessment and prediction of large earthquakes (M ≥ 7). These studies involve excavating and analyzing evidence from surface–rupturing earthquakes. However, they often face limitations in spatiotemporal resolution. The Yuguang Graben, located in the northern Shanxi Grabens of North China, contains an abundance of Quaternary loess that can be utilized for extending paleoseismic records. Fine-grained deposits of loess contrast sharply with gravel deposits of the colluvial wedge, making the wedge shape apparent. To enhance our understanding of earthquake behavior in the Yuguang Graben, we excavated a trench on terrace T2 of the Songzhikou segment of the Yuguang Graben Fault (YGF). We used LiDAR to obtain a high–resolution orthophoto of the trench wall. Through OSL dating of colluvial wedges and loess, we identified at least four large paleoseismic events with a magnitude of M ≥ 7 that occurred along the YGF. These events took place at >77.6 ± 5.1, 63.9 ± 5.1, 51.0 ± 4.3, and 37.3 ± 0.3 kyr, respectively. Combined with previous paleoseismic studies, we identified seven paleoseismic events since the late Pleistocene. These findings reveal that earthquakes occurring on YGF follow a quasiperiodic pattern with an average recurrence interval of about 12 ± 3 kyr. The elapsed time of the most recent earthquake near the recurrence interval suggests an increased risk of a large earthquake along the YGF. We also analyzed earthquake clusters generated by neighboring faults in the active northeastern boundary of the Ordos block. Our analysis indicated that fault interactions can affect the recurrence interval of earthquakes along single faults, while regional seismic activity tends to concentrate in time during a seismically active period. These observations underscore the importance of expanding paleoseismic records and exploring regional seismic hazards to gain a more comprehensive understanding of earthquakes. • Colluvial wedges on normal fault reveal new paleoseismic events. • Establishment of the paleoseismic sequence of the Yuguang Graben Fault for 77,000 years. • Improve the understanding of fault behavior located at the boundary of the Ordos block. [ABSTRACT FROM AUTHOR]

In the water supply network system, the placement of pressure sensors is crucial to the optimization of the monitoring effect of the system running condition. Most of the existing studies select the placement of sensors according to the hydraulic state of the water distribution network, but do not fully consider and analyze the connectivity between nodes and the topology of the water distribution network. Aiming at the shortcomings of the existing pressure monitoring point layout methods, this paper proposes a pressure sensor layout method based on the Embedding Graph Autoencoder (EGAE) clustering method. Firstly, the EGAE deep clustering algorithm is used to cluster the network nodes based on the topology structure and hydraulic characteristics of the network. According to the clustering results, the network nodes are divided into different regions. Then, by calculating the correlation between nodes in the region, the representative nodes of each region are selected and set as sensor layout nodes. By comparing and analyzing the performance of experiments with other schemes, the results show that the EGAE deep clustering network can effectively integrate the topological structure characteristics and hydraulic characteristics of the water distribution network. The sensor nodes laid out in the scheme proposed in this paper can effectively carry out accurate leakage positioning in subsequent positioning models, and have higher leakage pipe segment identification accuracy and smaller precise positioning errors compared with other schemes. [ABSTRACT FROM AUTHOR]

MicroRNAs (miRNAs) play a significant role in regulating diverse physiological processes, and are regarded as novel diagnostic biomarkers. However, the sensitive and reliable miRNA detection remains a huge challenge. Herein, we propose a proximity ligated initiated magnesium ion (Mg2+)-dependent DNAzyme-powered signal cascade for sensitive, accurate and reliable detection of miRNAs. Three signal amplification processes are involved in this approach, including the target miRNA recycle, DNAzyme powered substrate cleavage, and catalytic hairpin reaction (CHA). Based on this, the approach shows a low limit of detection of 523 aM and a wide detection range of 7 orders of magnitudes, which is comparable or superior to most of the former miRNA detection methods. In addition, the approach also possesses a high selectivity to target miRNA, suggesting a potential promising future of the approach for rapid detection of miRNAs in the application of developing novel tools for skin cancer diagnosis, and recovery evaluation. [Display omitted] • Sensitive and reliable detection of miRNAs is highly-desired. • We propose a proximity ligated initiated magnesium ion (Mg2+)-dependent DNAzyme-powered signal cascade strategy for miRNA detection. • Target mediated proximity ligation endows the method a high specificity. • The approach shows a low limit of detection of 523 aM and a wide detection range of 7 orders of magnitudes. [ABSTRACT FROM AUTHOR]

High‐resolution topographic data sets have now become increasingly available, which allows for remotely measuring and analyzing offset features and their associated slip distributions at a very high resolution along a fault, hence providing important insights into the fault behavior. The West Helanshan Fault is a Holocene active right‐lateral strike‐slip fault located at the junction of the Tibetan Plateau, Alashan, and Ordos blocks. In this study, a 2‐m‐resolution DEM of the West Helanshan Fault was built from the WorldView‐3 stereo satellite images (0.5 m). Combined with the high‐resolution topography acquired from the Unmanned Aerial Vehicle (UAV) images based on the Structure from Motion (SfM) method, a total of 180 lateral offsets and 201 vertical displacements were acquired along ~50 km of the fault. By statistical analysis of the offset observations and constructing the cumulative slip profiles, we conclude that large paleoearthquakes have produced characteristic slip accumulation along the fault with a right‐lateral slip of ~3 m and a vertical slip of ~1 m, rupturing at least two segments of the fault simultaneously, which corresponds to a moment magnitude of Mw 7.1 ~ 7.5. The cumulative slip profiles suggest that the fault has likely propagated northward over its lifetime, and the south segment may be the most mature section of the fault where larger coseismic slip of earthquake ruptures may occur. The ratio of lateral to vertical displacement has remained constant (~3:1) through multiple successive events, indicating that the fault has maintained the same kinematic style over the last few thousands of years. Key Points: Large paleoearthquakes have produced characteristic slip along the fault with a lateral slip of ~3 m and a vertical slip of ~1 mThe fault has propagated northward over its lifetime, and larger coseismic slip of earthquakes may occur on the south segment of the faultThe fault has maintained the same kinematic style with a constant ratio of lateral to vertical displacement [ABSTRACT FROM AUTHOR]

• Xiongpo structure is a superimposed deep fault-bend fold and shallow structural wedge. • Xiongpo structure is accommodated a horizontal shortening rate of 0.2 mm/yr. • LMS front is partitioned low shortening rates (<0.5 mm/yr) on individual structures. Cenozoic crustal shortening across the Longmen Shan (LMS) fold-and-thrust belt records the eastward growth of the Tibetan Plateau. Although the structural geometries of individual structures in the region have been studied, the kinematics and rates of deformation across these structures remain unclear. In this study, we construct a geological cross section to derive the subsurface structural architecture of the Xiongpo structure in the LMS piedmont using one seismic reflection profile, and data from two boreholes. The structure displays a superimposed deep fault-bend fold and shallow structural wedge with three splay thrust faults. Using two-dimensional kinematic models, based on fault-bend folding algorithm, we reconstruct three episodes of upper crustal shortening, with 7.0 ± 0.3 km of total shortening. Combining with previously published low-temperature thermochronology data, we further estimate that the structure has experienced an average shortening rate of ∼ 0.2 mm/yr since 40–25 Ma. We infer that the structure acted as the deformation front of the LMS fold-and-thrust belt between 40 and 25 Ma and 15–10 Ma driven by the eastward growth of the Tibetan Plateau. Finally, we review the shortening rates of other five structures within the LMS piedmont, and find that these six structures (including the Xiongpo structure) individually have undergone an average shortening rate < 0.5 mm/yr on each fault, suggesting that strain is partitioned along several structures within the LMS fold-and-thrust belt. We also show that the southern LMS piedmont has absorbed more upper crustal shortening than the central LMS, ∼0.5–0.7 mm/yr, since ∼2.6 Ma. [ABSTRACT FROM AUTHOR]

This study aims to model a minimal dynein motor domain capable of motor function, which consists of the linker domain, six AAA+ modules (AAA1-AAA6), coiled coil stalk, and C-terminus domain. To this end, we have used the newly solved X-ray structures of dynein motor domain to perform a coarse-grained modeling of dynein's post- and pre-powerstroke conformation and the conformational transition between them. First, we have used normal mode analysis to identify a single normal mode that captures the coupled motions of AAA1-AAA2 closing and linker domain rotation, which enables the ATP-driven recovery stroke of dynein. Second, based on the post-powerstroke conformation solved crystallographically, we have modeled dynein's pre-powerstroke conformation by computationally inducing AAA1-AAA2 closing and sliding of coiled coil stalk, and the resulting model features a linker domain near the pre-powerstroke position and a slightly tilted stalk. Third, we have modeled the conformational transition from pre- to post-powerstroke conformation, which predicts a clear sequence of structural events that couple microtubule binding, powerstroke and product release, and supports a signaling path from stalk to AAA1 via AAA3 and AAA4. Finally, we have found that a closed AAA3-AAA4 interface (compatible with nucleotide binding) is essential to the mechano-chemical coupling in dynein. Our modeling not only offers unprecedented structural insights to the motor function of dynein as described by past single-molecule, fluorescence resonance energy transfer, and electron microscopy studies, but also provides new predictions for future experiments to test. [ABSTRACT FROM AUTHOR]

Normal mode analysis (NMA) has been proven valuable in modeling slow conformational dynamics of biomolecular structures beyond the reach of direct molecular simulations. However, it remains computationally expensive to directly solve normal modes for large biomolecular systems. In this study, we have evaluated the accuracy and efficiency of two approximate NMA protocols—one based on our recently proposed vibrational subsystem analysis (VSA), the other based on the rotation translation block (RTB), in comparison with standard NMA that directly solves a full Hessian matrix. By properly accounting for flexibility within blocks of residues or atoms based on a subsystem-environment partition, VSA-based NMA has attained a much higher accuracy than RTB and much lower computing cost than standard NMA. Therefore, VSA enables accurate and efficient calculations of normal modes from all-atom or coarse-grained potential functions, which promise to improve conformational sampling driven by low-frequency normal modes. [ABSTRACT FROM AUTHOR]

A new vibrational subsystem analysis (VSA) method is presented for coupling global motion to a local subsystem while including the inertial effects of the environment. The premise of the VSA method is a partitioning of a system into a smaller region of interest and a usually larger part referred to as environment. This method allows the investigation of local-global coupling, a more accurate estimation of vibrational free energy contribution for parts of a large system, and the elimination of the “tip effect” in elastic network model calculations. Additionally, the VSA method can be used as a probe of specific degrees of freedom that may contribute to free energy differences. The VSA approach can be employed in many ways, but it will likely be most useful for estimating activation free energies in QM/MM reaction path calculations. Four examples are presented to demonstrate the utility of this method. [ABSTRACT FROM AUTHOR]

As a member of the transient receptor potential (TRP) channels superfamily, the TRPV1 channel undergoes a closed-to-open gating transition in response to various physical and chemical stimuli including heat. Thanks to recent progress in cryo-electron microscopy, high-resolution structures are becoming available for various TRP channels including TRPV1. This has enabled us to study the molecular mechanism of TRPV1 channel gating by using molecular simulation. Here we review recent progress in molecular simulations of TRPV1 channel by us and others, with focus on our molecular dynamics (MD) simulations of TRPV1 at different temperatures. While no consensus has been reached on the heat activation mechanism of TRPV1, the simulations have offered specific predictions and models for future experimental studies to test. [ABSTRACT FROM AUTHOR]

Controversies persist regarding the formation of terraces under the control of tectonic factors or climatic changes. This work focuses on the Yushanguxi River in the southern piedmont of Tian Shan, which is an intense tectonic uplift area where the terraces are very developed and the river has deeply downcut. Nine main terraces are distinguished (labelled T 1 to T h , from youngest to oldest) based on the interpretation of a high-resolution remote sensing image, field investigations and detailed surveying with differential GPS. The results of the determination of 10 Be exposure and 14 C show abandoned ages of ~2.1 ka for T 1 , ~4.1 ka for T 2 , ~4.2 ka for T 3 , ~8.2 ka for T 4 , ~18.1 ka for T 5 , ~18.8 ka for T 6 , ~102.1 ka for T 7 , ~100.6 ka for T 8 1 , ~113.9 ka for T 8 2 , ~144.6 ka for T h 1 , ~210.7 ka for T h 2 , and ~284.3 ka for T h 3 . Since ~18 ka, the incision rate began to increase from ~0.6 mm a −1 to ~12 mm a −1 , which is obviously higher than the fault slip rate of ~0.7 mm a −1 . We suggest that the rapid downcutting along the Yushanguxi River during the Holocene has mainly been caused by frequent climate fluctuations. [ABSTRACT FROM AUTHOR]

Abstract: Reconstruction of the along‐fault slip distribution provides an insight into the long‐term rupture patterns of a fault, thereby enabling more accurate assessment of its future behavior. The increasing wealth of high‐resolution topographic data, such as Light Detection and Ranging and photogrammetric digital elevation models, allows us to better constrain the slip distribution, thus greatly improving our understanding of fault behavior. The South Heli Shan Fault is a major active fault on the northeastern margin of the Tibetan Plateau. In this study, we built a 2 m resolution digital elevation model of the South Heli Shan Fault based on high‐resolution GeoEye‐1 stereo satellite imagery and then measured 302 vertical displacements along the fault, which increased the measurement density of previous field surveys by a factor of nearly 5. The cumulative displacements show an asymmetric distribution along the fault, comprising three major segments. An increasing trend from west to east indicates that the fault has likely propagated westward over its lifetime. The topographic relief of Heli Shan shows an asymmetry similar to the measured cumulative slip distribution, suggesting that the uplift of Heli Shan may result mainly from the long‐term activity of the South Heli Shan Fault. Furthermore, the cumulative displacements divide into discrete clusters along the fault, indicating that the fault has ruptured in several large earthquakes. By constraining the slip‐length distribution of each rupture, we found that the events do not support a characteristic recurrence model for the fault. [ABSTRACT FROM AUTHOR]

A novel Pd-modified TiO2 photocatalyst composited with carbon nanoparticles (TiO2–Pd/C) was synthesized via a sol–gel method. Characterized by XRD, Raman, BET, HRTEM, EDAX, XPS, absorption spectra and PL techniques, the introduced Pd existed as unique O–Pd–O species, and C existed as the substance carbon nanoparticles on the surface of TiO2, behaving as a composited photocatalyst on a nanoscale. Based on the experimental results and theoretical calculations, it was found that the introduction of O–Pd–O surface species and the carbon nanoparticles extend the absorption into the visible light region and facilitate the separation of photogenerated charge carriers, resulting in a much better photocatalytic activity of the photo-reduction of CO2 into CH4, than would be achieved with TiO2–Pd and TiO2/C samples. [ABSTRACT FROM AUTHOR]

High-precision and high-resolution topography is the basis of the quantitative study of active faults. Light detection and ranging (lidar) is currently the most popular method for obtaining such data, but its relatively high cost greatly limits its use in many geoscience applications. Recently, with the rapid development of computer vision science and the growing application of small unmanned aerial vehicles (UAVs), Structure from Motion (SfM) photogrammetry shows great potential for providing topographic information of comparable resolution and precision to lidar surveys, but at significantly lower cost. In this study, we examined the applicability of SfM photogrammetry in modelling the topography of the fault zone using images acquired with a low-cost digital camera mounted on a UAV over the Haiyuan fault. The resolution and accuracy of the SfM-derived topography were evaluated in detail using existing airborne lidar data as a benchmark. The results show that the density of the point cloud generated by SfM photogrammetry is nearly 70 times higher than that from the airborne lidar. Furthermore, considering the errors in the lidar data itself, the precision of the SfM point cloud is comparable to that of the lidar point cloud. Overall, our results demonstrate that the UAV-based SfM photogrammetry method can provide an inexpensive, effective, and flexible alternative to airborne lidar for the topography mapping of the fault zone. [ABSTRACT FROM PUBLISHER]

The decryption of transient structural changes during protein conformational transitions is essential to a detailed understanding of protein functions. To this end, coarse-grained protein structural models have proven valuable by enabling cost-effective simulation/analysis of protein conformational transitions which are too slow for all-atom molecular dynamics simulation. Here we survey state-of-the-art coarse-grained methods for protein conformational transition modeling developed in the past decade, with focus on those available online to public. We highlight the similarities and differences between these methods, and illustrate their usage in case of the T-to-R" transition of chaperonin GroEL. This survey aims to provide researchers with a useful guide to the available tools for modeling protein conformational transitions. [ABSTRACT FROM AUTHOR]

The alignment of a discotic liquid crystal confined in polydimethylsiloxane (PDMS) channels with a rectangular cross-section is studied. The microchannels were produced in PDMS using the mold-replica technique. In the PDMS channels, the disc-like molecules of the disogen were found to adopt an edge-on anchoring at the PDMS surface, and macroscopically, the discogen layer is planarly aligned. Using Newton colour scale technique it was revealed that discotic columns were aligned parallel to the channels. [ABSTRACT FROM AUTHOR]

Pfu DNA polymerase ( Pfu) is a DNA polymerase isolated from the hyperthermophilic archaeon Pyrococcus furiosus. With its excellent thermostability and high fidelity, Pfu is well known as one of the enzymes widely used in the polymerase chain reaction. In this study, the recombinant plasmid pLysS His-tagged Pfu-pET28a was constructed. His-tagged Pfu was expressed in Escherichia coli BL21 (DE3) competent cells and then successfully purified with the ÄKTAprime plus compact one-step purification system by Ni chelating affinity chromatography after optimization of the purification conditions. The authenticity of the purified Pfu was further confirmed by peptide mass fingerprinting. A bio-assay indicated that its activity in the polymerase chain reaction was equivalent to that of commercial Pfu and its isoelectric point was found to be between 6.85 and 7.35. These results will be useful for further studies on Pfu and its wide application in the future. [ABSTRACT FROM AUTHOR]

The orientation of liquid crystal (LC) molecules confined in polydimethylsiloxane micro-channels, which are produced using mould-replica technique, with a rectangular cross section, is studied. The rod-like molecules of the LC adopt the vertical anchoring at every surface of the channels. The macroscopic alignment of the confined LC can be changed by altering the aspect ratio of the channels. The change in the macroscopic alignment of the LC is attributed directly to the restructuring of the proportion of the number of molecules anchored to the respective surfaces due to the changes in specific area of the bounding surface of the channels. Solutions for the elastic energy function obtained using conformal mapping method were used to predict director profile of the LC in the confinement. [ABSTRACT FROM AUTHOR]

Earthquake-triggered landslides (EQTLs) are affected by both seismogenic faults and topography. Using landslide data associated with the 2008 MW7.9 Wenchuan earthquake, the distribution characteristics of EQTLs were identified. And the influence of topographical changes and fault dip angle changes on the distribution of EQTLs was analyzed. Fault dip angle had a controlling impact on EQTL spatial distribution. When the dip angle increased, EQTL distribution was concentrated in a certain range on both sides of the fault and decayed rapidly with distance from the fault. When dip angle decreased, the hanging wall effect became more obvious, and the number of landslides on the hanging wall gradually decreased with distance from the fault. In terms of topography, EQTLs were closely related to relative elevation differences, forming a single peak for a local relief range of 400–1600 m. For > 70% of statistical units, EQTL density increased with local relief; the landslide distribution conformed to an exponential relationship with relief. Peak local relief and dominant local relief were highly negatively correlated with fault dip angle. Fault geometry and motion characteristics control the propagation of seismic waves, directly affecting the distribution of EQTLs; moreover, as tectonic activity controls local relief, it also indirectly affects the distribution of EQTLs. Our findings provide empirical evidence for the rapid assessment of EQTL distributions. [ABSTRACT FROM AUTHOR]

The alignment of liquid crystal confined in polydimethylsiloxane channels with a rectangular cross-section is studied. The aspect ratio (depth to the width) of the channel is shown to be a critical parameter. In a channel of aspect ratio less than a critical value the liquid crystal adopts a homeotropic alignment, whereas in a channel with aspect ratio greater than the critical value, the molecules align parallel to the substrate. [ABSTRACT FROM AUTHOR]

Soluble NSF-attachment protein receptors (SNAREs) play a crucial role in membrane fusion. Neuronal SNAREs, a four-helix bundle, help synaptic vesicles fuse with plasma membranes. We applied constant velocity pulling forces in silico to C terminal of synaptobrevin, one of the helices in the bundle, to understand unzipping mechanism of neuronal SNAREs. We observed unzipping of snaptobrevin from the other helices in three steps: linker domain unzipping, C terminal unzipping and N terminal unzipping. Our results have good qualitative agreement with a recent optical tweezer experiment that observes this stepwise unzipping. Since we performed 14 different simulations for two large spring force constants, our results are robust and they reveal atomistic details of these distinct unzipping steps. [ABSTRACT FROM AUTHOR]

Constraining the shortening rate, timing, and deformation pattern in the frontal parts of the southern Qilian Shan (China) is helpful to further understand the strain distribution model and the tectonic deformation mechanism of the Qilian Shan. The Santai fold belt is one of the active thrust and fold belts parallel to southern Qilian Shan in the northern margin of the Qaidam Basin. It has experienced the structural evolution and interactions between itself and surrounding areas throughout the Late Cenozoic. Based on the geological and geomorphic mapping, landform profile surveys, and seismic line interpretations, the Santai anticline is considered to be a fault-propagation fold that is controlled by basement-involved faulting and limb rotation. In the late Quaternary, the shortening rate of the Santai anticline was almost 0.4 ± 0.17 mm/a, accounting for about 8% of the crustal shortening across Qilian Shan, and with the assumption of a constant shortening rate, latest rapid deformation occurred at about 3 ± 1.1 Ma. This indicates that the loci of deformation sequentially migrated southward in the foreland. • Santai anticline is basement-involved fault-propagation fold and raised by progressive limb rotation • The horizontal shortening of the Santai anticline was 0.4 ± 0.17 mm/a in the late Quaternary • The latest deformation of the Santai anticline is 3 ± 1.1 Ma in the Northern Qaidam Basin • The Qilian Shan propagated southward in four stages in the late Cenozoic [ABSTRACT FROM AUTHOR]

[Display omitted] • The acceptor with auxochromic groups showed an increased absorption coefficient. • Alkylthio groups lead to the acceptor with an increased charge carrier mobility. • A high efficiency of 15.01% was achieved for the nonfullerene acceptor. Nonfullerene acceptors (NFAs) that efficiently harvest sunlight and transport the consequent charge are key to advancing the performance of polymer solar cells (PSCs). Herein we demonstrate that the NFA with alkylthio side-chains incorporated in the heteroheptacene core (MS1) shows a significantly increased molar extinction coefficient and enhanced molecular ordering in comparison with the counterpart with alkyl side-chains (MC1). Therefore, in combination with a benchmark donor polymer (PM6), the resulting MS1-based PSC shows an enhanced power conversion efficiency (PCE) of 14.13% with a fill factor (FF) of 71.66% and a short-circuit current density (J sc) of 21.70 mA cm−2 comparing with the MC1-based PSC which shows a PCE of 11.87% with a FF of 62.55% and a J sc of 20.39 mA cm−2. The enhanced photovoltaic performance for the MS1-based PSC can be in part attributed to the increased light-harvesting ability of the MS1-based active layer and in part attributed to its boosted carrier mobilities and reduced charge recombination. Moreover, with an electrode optimization, the best-performing MS1-based PSC shows a further enhanced PCE of 15.01% which is an impressive efficiency among all acceptor–donor–acceptor type NFAs reported to date. This work suggests the important role of the auxochromic groups in the electron-rich core in determining the photovoltaic performance of NFAs. [ABSTRACT FROM AUTHOR]

Abstract: The [Ba(N(SiMe3)2)2]·2THF reacts with 1,2,4-triazole to afford an unusually polymeric 1,2,4-triazolato barium complex [trz2Ba(DMSO)2]∞ (trz=1,2,4-triazolato) with a 2D coordination network, which consists of two-dimensional [trz2Ba]∞ sheets entrained within the stacked two-dimensional framework of [trz2Ba(DMSO)2]∞ polymer. Complex [trz2Ba(DMSO)2]∞ represents the first heavier alkaline earth 1,2,4-triazolato complex with an η 2 and η 1 bridging coordination. [Copyright &y& Elsevier]

The hydroalumination of the fused pentahydride aminocarbaaluminumspecies [(C6H3(iPr2-2,6)N(μ-AlH2)CH2)2(μ-AlH)NMe3] (1) with phenylacetylene resulted in the unexpecteddimer [C6H3(iPr2-2,6)(*N)HCH2Al(CCPh)2]2(2) with chiral centers at the nitrogen atoms. Compound 2was characterized by X-ray structural analysis and containsgeminal frustrated Lewis pairs. [ABSTRACT FROM AUTHOR]

The crosslinking of a diacrylate mesogen was initiated in a holographic field created by 488 nm wavelength laser beam. The holographic irradiation provided both energy for crosslinking of acrylate groups and the driving force to align mesogenic groups in the diacrylate mesogen. A template with localized molecular ordering in the diacrylate mesogen layer in a mesophase can be created by the holographic field, and is frozen up by in situ polymerization of the mesogen. The resultant polymer networks possess localized orientational order which was patterned by the holographic field. [ABSTRACT FROM AUTHOR]

Substrates were processed using hydrogen peroxide and coated with silane self-assembly monolayers to obtain different surface free energies. The face-on anchoring and edge-on anchoring of discogen 11,12-bisdodecyloxy-2,3,6,7-tetrakisoctyloxydibenzo[a,c]phenazine molecules were obtained on the peroxidized ITO surface and the surface covered by octadecyltrichlorosilane, respectively. It is demonstrated that substrates with patterned surface free energy template can be produced by stamp printing the silane onto and followed by a silanization process in situ on the substrates. Discogen domains with different types of columnar orientation are formed in a cell constructed using the substrates with patterned energetic template. [ABSTRACT FROM AUTHOR]

Abstract: The May 12, 2008, Mw 7.9 Wenchuan earthquake was induced by failure of two of the major faults of the Longmen Shan thrust fault zone along the eastern margin of Tibet Plateau. Our study focused on trenches across the Yingxiu–Bichuan fault, the central fault in the Longmen Shan belt that has a coseismic surface break of more than 200km long. Trenching excavation across the 2008 earthquake rupture on three representative sites reveals the styles and amounts of the deformation and paleoseismicity along the Longmen Shan fault. Styles of coseismic deformation along the 2008 earthquake rupture at these three sites represent three models of deformation along a thrust fault. Two of the three trench exposures reveal one pre-2008 earthquake event, which is coincident with the pre-existing scarps. Based on the observation of exposed stratigraphy and structures in the trenches and the geomorphic expressions on ground surface, we interpret the 2008 earthquake as a characteristic earthquake along this fault. The interval of reoccurrence of large earthquake events on the Central Longmen Shan fault (the Yingxiu–Beichuan fault) can be inferred to be about 11,000years according to 14C and OSL dating. The amounts of the vertical displacement and shortening across the surface rupture during the 2008 earthquake are determined to be 1.0–2.8m and 0.15–1.32m, respectively. The shortening rate and uplift rate are then estimated to be 0.09–0.12mm/yr and 0.18–0.2mm/yr, respectively. It is indicated that the deformation is absorbed mainly not by shortening, but by uplift along the rupture during the 2008 earthquake. [Copyright &y& Elsevier]

We report on the synthesis of ultrathin SmVO4nanosheets through a simple and facile ionic liquid-assisted hydrothermal approach and their application in luminescence properties. The as-prepared products were characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy/high-resolution TEM, energy dispersive X-ray microanalysis, Fourier transform infrared spectrometry and photoluminescence technique. The SmVO4nanosheets had a tetragonal (t-) structure with the thickness of 10–20 nm and the size in the range of 10–12 μm. We found that the amount of ionic liquid, pH value and synthesizing temperature played crucial roles in controlling the structure and morphology of as-prepared samples. Particularly, the amount of ionic liquid [BMIM]Br can effectively control the shape of t-SmVO4nanostructures by adsorption on the (001) plane of the crystals, resulting in their preferential growth along the [100] and [010] directions viahydrogen bond-co-π–π stack interaction. A dissolution-recrystallization process was reasonably proposed to understand the formation mechanism of t-SmVO4nanosheets based on the experimental results. In addition, the photoluminescence spectra reveals that the as-prepared t-SmVO4nanosheets exit red emission related to 4G5/2→6H7/2transition. [ABSTRACT FROM AUTHOR]

Treatment of 3,5-diisopropyltriazole, 3,5-diphenyltriazole, 3,5-di-3-pyridyltriazole, phenyltetrazole, pyrrolidinyltetrazole, or tert-butyltetrazole with equimolar quantities of potassium hydride and 18-crown-6 in tetrahydrofuran at ambient temperature led to slow hydrogen evolution and formation of (3,5-diisopropyl-1,2,4-triazolato)(18-crown-6)potassium (88%), (3,5-diphenyl-1,2,4-triazolato)(tetrahydrofuran)(18-crown-6)potassium (87%), (3,5-di-3-pyridyl-1,2,4-triazolato)-(18-crown-6)potassium (81%), (phenyltetrazolato)(18-crown-6)potassium (94%), (pyrrolidinyltetrazolato)(18-crown- 6)potassium (90%), and (tert-butyltetrazolato)(18-crown-6)potassium (94%) as colorless crystalline solids. (1,2,4-Triazolato)(18-crown-6)potassium was isolated as a hemi-hydrate in 81% yield upon treatment of 1,2,4-triazole with potassium metal in tetrahydrofuran. The X-ray crystal structures of these new complexes were determined, and the solid-state structures consist of the nitrogen heterocycles bonded to the (18-crown-6)potassium cationic fragments with η²-bonding interactions. In addition, (3,5-diphenyl-1,2,4-triazolato)(tetrahydrofuran)(1 8-crown-6)-potassium has one coordinated tetrahydrofuran ligand on the same face as the 3,5-diphenyl-1,2,4-triazolato ligand, while (3,5-di-3-pyridyl-1,2,4-triazolato)(18-crown-6)potassium forms a polymeric solid through coordination of the distal 3-pyridyl nitrogen atoms to the potassium ion on the face opposite the 1,2,4-triazolato ligand. The solid-state structures of the new complexes show variable asymmetry in the potassium-nitrogen distances within the η²- interactions and also show variable bending of the heterocyclic C2N3 and CN4 cores toward the best plane of the 18-crown-6 ligand oxygen atoms. Molecular orbital and natural bond order calculations were carried out at the B3LYP/6-311G(d,p) level of theory on the model complex, (phenyltetrazolato)(18-crown-6)potassium, and demonstrate that the asymmetric potassium-nitrogen distances and bending of the CN4 core toward the 18-crown-6 ligand are due to hydrogen bond-like interactions between filled nitrogen-based orbitals and carbon-hydrogen f orbitals on the 18-crown-6 ligands. Calculations carried out on the model pentazolato complex (pentazolato)(18-crown-6)-potassium predict a structure in which the pentazolato ligand N5 core is bent by 45° toward the best plane of the 18-crown-6 oxygen atoms. Such bending is induced by the formation of intramolecular nitrogen-hydrogen-carbon hydrogen bonds. Examination of the solid-state structures of the new complexes reveals many intramolecular and intermolecular nitrogen-hydrogen distances of ≤3.0 Å which support the presence of nitrogen-hydrogen-carbon hydrogen bonds. [ABSTRACT FROM AUTHOR]

Summary: The open/closed transition in polymerases is a crucial event in DNA replication and transcription. We hypothesize that the residues that transmit the signal for the open/closed transition are also strongly conserved. To identify the dynamically relevant residues, we use an elastic network model of polymerases and probe the residue-specific response to a local perturbation. In a variety of DNA/RNA polymerases, a network of residues spanning the fingers and palm domains is involved in the open/closed transition. The similarity in the network of residues responsible for large-scale domain movements supports the notion of a common induced-fit mechanism in the polymerase families for the formation of a closed ternary complex. Multiple sequence alignment shows that many of these residues are also strongly conserved. Residues with the largest sensitivity to local perturbations include those that are not so obviously involved in the polymerase catalysis. Our results suggest that mutations of the mechanical “hot spots” can compromise the efficiency of the enzyme. [Copyright &y& Elsevier]

In order to systematically analyze functionally relevant dynamical correlations within macromolecular complexes, we have developed computational methods based on the normal mode analysis of an elastic network model. First, we define two types of dynamical correlations (fluctuation-based and density-based), which are computed by summing up contributions from all low-frequency normal modes up to a given cutoff. Then we use them to select dynamically important “hinge residues” whose elastic distortion affects the fluctuations of a large number of residues. Second, in order to clarify long-range dynamical correlations, we decompose the dynamical correlations to individual normal modes to identify the most relevant modes. We have applied these methods to the analysis of the motor domain of Dictyostelium myosin and have obtained the following three interesting results that shed light on its mechanism of force generation: first, we find the hinge residues are distributed over several key inter-subdomain joints (including the nucleotide-binding pocket, the relay helix, the SH1 helix, the strut between the upper 50kDa and the lower 50kDa subdomains), which is consistent with their hypothesized roles in modulating functionally relevant inter-subdomain conformational changes; second, a single mode 7 (for structure 1VOM) is found to dominate the fluctuation-based correlations between the converter/strut and the nucleotide-binding pocket, revealing a surprising simplicity for their intriguing roles in the force generation mechanism; finally, we find a negative density-based correlation between the strut and the nucleotide-binding pocket, which is consistent with the hypothesized signaling pathway that links the actin-binding site''s opening/closing with the nucleotide-binding pocket''s closing/opening. [Copyright &y& Elsevier]

Two novel complexes, Cd(HTMA)(NC5H5)2 · 0.5CH3OH · 0.5DMF (1) and Cd(HTMA) · 2H2O (2), of cadmium (II)–trimesates are obtained from slow vapor diffusion and urea hydrolysis, respectively. The Cd(II) centers in the two complexes are bridged by three separate HTMA3− ligands using a same coordination fashion, which contains one monodentate and two chelating bidentate carboxyl groups to form the herringbone-like motif. The herringbone-like motif is further interlinked to construct the two-dimensional Cd(II)–HTMA layer, which is stacked by mutual π-stacking of pyridines for 1 and by hydrogen bond of waters for 2. Thermal stabilities of the two complexes were investigated and the results indicated that Cd(II)–TMA layers in the two complexes are stable still upon 190 °C. [Copyright &y& Elsevier]

In this work, we report on a study of the structure-function relationships for three families of motor proteins, including kinesins, myosins, and F1-ATPases, by using a version of the simple elastic-network model of large-scale protein motions originally proposed by Tirion [Tirion, M. (1996) Phys. Rev. Lett. 77, 19051908]. We find a surprising dichotomy between kinesins and the other motor proteins (rnyosins and F1-ATPase). For the latter, there exist one or two dominant lowest-frequency modes (one for myosin, two for F1-ATPase) obtained from normal-mode analysis of the elastic-network model, which overlap remarkably well with the measured conformationai changes derived from pairs of solved crystal structures in different states. Furthermore, we find that the computed global conformational changes induced by the measured deformation of the nucleotide-binding pocket also overlap well with the measured conformational changes, which is consistent with the "nucleotide-binding-induced power-stroke" scenario. In contrast, for kinesins, this simplicity breaks down. Multiple modes are needed to generate the measured conformational changes, and the computed displacements induced by deforming the nucleotide-binding pocket also overlap poorly with the measured conformational changes, and are insufficient to explain the large-scale motion of the relay helix and the linker region. This finding may suggest the presence of two different mechanisms for myosins and kinesins, despite their strong evolutionary ties and structural similarities. [ABSTRACT FROM AUTHOR]

Here we perform a systematic exploration of the use of distance constraints derived from small angle X-ray scattering (SAXS) measurements to filter candidate protein structures for the purpose of protein structure prediction. This is an intrinsically more complex task than that of applying distance constraints derived from NMR data where the identity of the pair of amino acid residues subject to a given distance constraint is known. SAXS, on the other hand, yields a histogram of pair distances (pair distribution function), but the identities of the pairs contributing to a given bin of the histogram are not known. Our study is based on an extension of the Levitt-Hinds coarse grained approach to ab initio protein structure prediction to generate a candidate set of Cα backbones. In spite of the lack of specific residue information inherent in the SAXS data, our study shows that the implementation of a SAXS filter is capable of effectively purifying the set of native structure candidates and thus provides a substantial improvement in the reliability of protein structure prediction. We test the quality of our predicted Cα backbones by doing structural homology searches against the Dali domain library, and find that the results are very encouraging. In spite of the lack of local structural details and limited modeling accuracy at the Cα backbone level, we find that useful information about fold classification can be extracted from this procedure. This approach thus provides a way to use a SAXS data based structure prediction algorithm to generate potential structural homologies in cases where lack of sequence homology prevents identification of candidate folds for a given protein. Thus our approach has the potential to help in determination of the biological function of a protein based on structural homology instead of sequence homology. [Copyright &y& Elsevier]

Polymer network-stabilized ferroelectric liquid crystals with homogeneous alignment have been produced in cells without a surface alignment layer. In this technique, a crosslinkable monomer is mixed into a ferroelectric liquid crystal and polymerized in a magnetic field to form a polymer network that will stabilize the alignment of the ferroelectric liquid crystal. The concentration of the monomer is an important factor in achieving alignment of the ferroelectric liquid crystal. Both the morphology of the final composite layer and the molecular alignment of the host FLC are affected by the curing temperature at which the UV curing of the sample is started. [ABSTRACT FROM AUTHOR]

Malignant melanoma (MM) causes 80% of skin cancer-related deaths and becomes the most lethal type of skin cancer. The molecular mechanism of MM is still not clear. This study aimed to reveal the relationship between MM and EIF3H. Clinical specimens were collected to preliminarily explore the role of EIF3H in MM. MM cell lines with EIF3H knockdown were constructed for investigating the effects of EIF3H on cell proliferation, apoptosis, cell cycle and cell motility. Mice xenograft model was constructed for verification in vivo. We found that EIF3H was obviously upregulated in MM tissues compared with normal skin tissues, which was correlated with tumor stage and risk of lymphatic metastasis. The in vitro results indicated that silencing EIF3H in MM cells could significantly suppress cell proliferation, promote cell apoptosis and induce cell cycle arrest. Moreover, EIF3H knockdown significantly restrained cell motility through regulating EMT-related proteins. The effects of EIF3H knockdown were also verified in mice xenograft model, which were represented by slower growth rate, smaller volume and lighter weight of tumors. Therefore, EIF3H was identified as a critical factor in the development and progression of MM which may be used as a novel therapeutic target in the treatment of MM. • EIF3H is highly expressed in malignant melanoma and correlated with tumor stage and risk of lymphatic metastasis. • Knockdown of EIF3H inhibits cell proliferation, cell migration and promotes cell apoptosis of melanoma in vitro. • Knockdown of EIF3H suppresses tumor growth in vivo. [ABSTRACT FROM AUTHOR]

Active fault zones are areas impacted by intense tectonic activity, where geohazards such as landslides occur and their distribution characteristics vary across segments. Using the Litang fault zone in the eastern Tibetan Plateau as an example, this study cataloged landslides within a 10 km range on both sides of the fault zone. The Litang fault zone was divided into four sections based on landform characteristics and the spatial distribution of active faults. A comprehensive analysis was conducted on the relationship between landslide distribution and topography, lithology, and active faults in different sections. Additionally, the study employed a random forest model to compare landslide susceptibility between the whole-region and its sub-regions. The results show that lithology and topography significantly influence the distribution of landslide types. The Upper Triassic sandstone, Slate exhibit more debris flows in areas with slopes ranging from 5° to 35°, while slopes >35° in the Upper Triassic sandstone, Slate are prone to unstable slopes. Rock avalanche occur in Upper Triassic sandstone, Slate, and Quaternary sand and gravel. Active faults play a key role in control ling landslides distribution through distance, hanging wall, locked segment, and direction effects. The number of landslides is positively correlated with the activity of faults. Additionally, the dip angle and motion characteristics of faults have significant influence on the distribution of landslides. The results of landslide susceptibility evaluation show that sub-region models have higher accuracy than the whole-region model. This study provides a new method for exploring the spatial distribution of landslides and can provide scientific reference for reducing landslide disasters in active fault zones. • Landslides is significantly influenced by distance, hanging wall, locked section, and directionality of the active fault • Fault activity is positively correlated with landslide numbers, while the dip angle and motion affect distribution pattern • Sub-regional model can effectively reveal the spatial differences in landslide susceptibility along the active fault zone [ABSTRACT FROM AUTHOR]