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Background: The surgical treatment of bony non-unions is traditionally performed with additional bone grafts when atrophic and/or stronger implants when hypertrophic. In the case of the clavicle shaft, however, in our experience, a more controversial method where no additional bone graft is needed leads to equally good consolidation rates, independent of the non-union morphology. This method requires the meticulous anatomical reconstruction of the initial fracture and fixation according to the AO principle of relative stability. Methods: A retrospective review following the STROBE guidelines was performed on a consecutive cohort of all patients who received surgical treatment of a midshaft clavicle non-union at the Medical Center of the University of Freiburg between January 2003 and December 2023. Patients were identified using a retrospective systematical query in the Hospital Information System (HIS) using the International Statistical Classification of Diseases and Related Health Problems Version 10 (ICD-10) codes of the German Diagnosis Related Groups (G-DRG). Two groups were formed to compare the consolidation rates of patients who received additional bone grafting from the iliac crest with those of patients who did not. A 3.5 mm reconstruction LCP plate was used in all patients. Consolidation rates were evaluated using follow-up radiographs and outcomes after material removal with a mean follow-up of 31.5 ± 44.3 months (range 0-196). Results: Final data included 50 patients, predominantly male (29:21); age: 46.0 ± 13.0 years, BMI 26.1 ± 3.7. Autologous bone grafts from the iliac crest were used in 38.0% ( n = 19), while no bone addition was used in 62.0% ( n = 30). Six patients were lost to follow-up. Radiological consolidation was documented after a mean of 15.1 ± 8.0 months for the remaining 44 patients. Consolidation rates were 94.4% ( n = 17) in patients for whom additional bone grafting was used and 96.2% ( n = 25) in patients for whom no graft was used. There was no relevant difference in the percentage of atrophic or hypertrophic non-unions between both groups ( p = 0.2425). Differences between groups in the rate of consolidation were not significant ( p = 0.7890). The complication rate was low, with 4.5% ( n = 2). Conclusions: Independent of the non-union morphology, non-unions of the clavicle midshaft can be treated successfully with 3.5 mm locking reconstruction plates without the use of additional bone grafting in most cases.

Boolean models are a well-established framework to model developmental gene regulatory networks (DGRNs) for acquisition of cellular identities. During the reconstruction of Boolean DGRNs, even if the network structure is given, there is generally a large number of combinations of Boolean functions that will reproduce the different cell fates (biological attractors). Here we leverage the developmental landscape to enable model selection on such ensembles using the relative stability of the attractors. First we show that previously proposed measures of relative stability are strongly correlated and we stress the usefulness of the one that captures best the cell state transitions via the mean first passage time (MFPT) as it also allows the construction of a cellular lineage tree. A property of great computational importance is the insensitivity of the different stability measures to changes in noise intensities. That allows us to use stochastic approaches to estimate the MFPT and thereby scale up the computations to large networks. Given this methodology, we revisit different Boolean models of Arabidopsis thaliana root development, showing that a most recent one does not respect the biologically expected hierarchy of cell states based on relative stabilities. We therefore developed an iterative greedy algorithm that searches for models which satisfy the expected hierarchy of cell states and found that its application to the root development model yields many models that meet this expectation. Our methodology thus provides new tools that can enable reconstruction of more realistic and accurate Boolean models of DGRNs., (© The Author(s) 2023. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.)

To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated using the ab initio molecular orbital method. There are 1648 isomers for which the Si/C arrangement on the molecular framework is different. Based on the geometry optimization of all the isomers as well as the carbon and silicon analogues, the characteristics of the structure, relative energy, and strain energy of the Si/C equally mixed compounds are presented. Then, important factors controlling the relative energy, such as strain energy, are proposed through regression analysis. Also discussed is the correlation between the relative energy and the indices of Si/C dispersion, such as the number of skeletal C-Si single bonds and condensed five-membered rings constituting the polyhedral structure.

Introduction: External fixator (EF) devices are commonly used in the management of complex skeletal trauma, as well as in elective limb reconstruction surgery for the management of congenital and acquired pathology. The subsequent removal of an EF is commonly performed under general anaesthesia in an operating theatre. This practice is resource-intensive and limits the amount of time available for other surgical cases in the operating theatre. We aimed to assess the use of regional anaesthesia as an alternative method of analgesia to facilitate the EF removal in an outpatient setting., Design and Methods: This prospective case series evaluated the first 50 consecutive cases of EF removal in the outpatient clinic between 10/06/22 and 03/02/23. Regional anaesthesia using ultrasound-guided blockade of peripheral nerves was administered using 1% lidocaine due to its rapid onset and short half-life. Patients were assessed for additional analgesia requirements and then were asked to evaluate their experience and perceived pain using the visual analogue scale (VAS)., Results: Fifty patients were included in the study. The mean age was 46.8 years (range 21-85 years). About 54% of the patients were male patients ( N = 27). Post-procedure, all patients indicated positive satisfaction ratings, each participant responded as either 'satisfied' ( N = 6), 'very satisfied' ( N = 24) or 'highly satisfied' ( N = 20). In addition, 90% of the participants reported that they would opt for this method of EF removal again in future. The VAS for pain immediately following completion of the procedure was low, with a mean score of 0.36 (range 0-4), where a score of 0 = 'No pain', and 10 = 'worst pain possible'. The median score was 0., Conclusion: We present the first description of outpatient EF removal using regional anaesthesia, with a prospective case series of 50 fully conscious patients from whom the EF was removed. This novel technique is likely to be cost-effective, reproducible, and safe. This technique reduces the burden of EF removal from an operating list and also improves the patient's experience when compared with other forms of conscious sedation. By eliminating the use of Entonox and methoxyflurane for sedation and analgesia, this technique also demonstrates a method of improving environmental sustainability., How to Cite This Article: Williams LM, Stamps G, Peak H, et al . Circular External Fixator Removal in the Outpatient Clinic Using Regional Anaesthesia: A Pilot Study of A Novel Approach. Strategies Trauma Limb Reconstr 2023;18(1):7-11., Competing Interests: Source of support: Nil Conflict of interest: None, (Copyright © 2023; The Author(s).)

In the recently introduced phenomenological diatomic molecular model imagining the clusters as certain constructions of pair interatomic chemical bonds, there are estimated specific (per atom) binding energies of small all-boron planar clusters B n , n = 1-15, in neutral single-anionic and single-cationic charge states. The theoretically obtained hierarchy of their relative stability/formation probability correlates not only with results of previous calculations, but also with available experimental mass-spectra of boron planar clusters generated in process of evaporation/ablation of boron-rich materials. Some overestimation in binding energies that are characteristic of the diatomic approach could be related to differences in approximations made during previous calculations, as well as measurement errors of these energies. According to the diatomic molecular model, equilibrium binding energies per B atom and B-B bond lengths are expected within ranges 0.37-6.26 eV and 1.58-1.65 Å, respectively.

Purpose: The objective of this study is to evaluate the effect of absolute stability (AS) versus relative stability (RS) performed through a minimally invasive plate osteosynthesis (MIPO) in AO/OTA 12A1 and 12A2 fractures on healing and the time to radiographic union., Methods: This was a retrospective cohort study of all patients treated with plate fixation for AO/OTA type 12A1-A2 fractures at a single institution. Patients were grouped according to the type of stability used in their surgery. Time until radiographic union was estimated using the Kaplan-Meier method, which was compared by long-rank test between both types of surgical techniques., Results: A total of 70 patients were included in this study with 35 patients in each group. The median follow-up was 9 (IQR 6-14) months. The median time to radiographic union was significantly lower in the AS group than in the RS group: 12 (interquartile range (IQR) 10-14) weeks versus 18 (IQR 16-19) weeks, respectively (p < 0.001). Non-union was seen in two cases (7%) in the relative stability group. Three patients in the RS group developed a post-operative radial nerve palsy., Conclusion: The main finding of this study is that the median time to radiographic union was significantly shorter in the patients treated with AS compared to those with a RS technique. These findings support the recommendations of the AO foundation in that simple metaphyseal fractures (type A) that require surgical treatment should be treated with an AS construct. RS techniques should be reserved to multifragmentary fractures where fragment preservation of blood supply is paramount., (© 2021. The Author(s), under exclusive licence to Springer-Verlag France SAS part of Springer Nature.)

Understanding binding site preferences in biological systems as well as affinities to binding partners is a crucial aspect in metallodrug development. We here present a mass spectrometry-based method to compare relative stabilities of metal-peptide adducts in the gas phase. Angiotensin 1 and substance P were used as model peptides. Incubation with isostructural N-heterocyclic carbene (NHC) complexes of Ru II , Os II , Rh III , and Ir III led to the formation of various adducts, which were subsequently studied by energy-resolved fragmentation experiments. The gas-phase stability of the metal-peptide bonds depended on the metal and the binding partner. Of the four complexes used, the Os II derivative bound strongest to Met, while Ru II formed the most stable coordination bond with His. Rh III was identified as the weakest peptide binder and Ir III formed peptide adducts with intermediate stability. Probing these intrinsic gas-phase properties can help in the interpretation of biological activities and the design of site-specific protein binding metal complexes., (© 2021 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)

Microsolvation of a cation in helium quantum solvent is an attractive phenomenon leading generally to the formation of a strongly packed structure known as 'Snowball' feature. Here, the lowest energy structures and the relative stability of the solvated potassium cation K + in helium clusters K + He n up to the size n = 20 are investigated employing Density Functional Theory (DFT) and pairwise methods. The DFT calculations showed that M05-2X/6-311++G (3df, 2p) level of theory can reproduce properly the experimental data of K + He diatomic potential, whereas, in the pairwise method, the Basin-Hopping Monte Carlo (BHMC) algorithm was applied for the global optimization. The remarkable differences in the lowest energy structures computed in the frame of both methods are shown for K + He 11 and K + He 12 clusters. The BHMC optimization converged to an icosahedral geometry for n = 12, corresponding to the highest value of the binding energy per atom. For both methods, we have concluded that the first solvation shell is completed at the size n = 15, despite the maximum packing structure obtained at n = 17. Finally, the stability of the potassium doped helium cluster is discussed based on the Density Of States (DOS) curves., (Copyright © 2021 Elsevier Inc. All rights reserved.)

Alexithymia (literally, difficulty finding words for emotions) and openness to emotions (OE: referring to the cognitive representation, communication, regulation, perception of internal and external bodily sensations, and social restriction of emotions) are strongly linked to psychopathology. The absolute and relative stability hypotheses were tested in order to determine whether significant changes occurred on these constructs after therapy, a condition where changes were expected for both constructs. Negative attitudes toward treatment (NTI) and perceived social support (PSS) were expected to significantly predict alexithymia and OE. Patients (N = 179) who participated in this longitudinal study filled in the Toronto Alexithymia Scale, the Dimensions of Openness to Emotions Scale, the NTI subscale, the Multidimensional Scale of Perceived Social Support, and the Social Desirability Scale. After treatment, we observed significant decrease of all alexithymia scores and significant increases of three OE scores, that is, cognitive representation, communication, and regulation of emotions. Regression analyses revealed that gender, age, NTI, and PSS were significant predictors of alexithymia and OE. NTI strongly predicted lower OE levels and higher alexithymia levels, whereas PSS had opposite predicting effects on these constructs. In conclusion, the significant changes, and the moderate to high correlational levels observed between before and after alexithymia and OE scores, strengthen the relative stability hypothesis for both constructs. In addition, PSS represents a protective factor and NTI a vulnerability indicator for therapists. Our aim is to optimize treatment by providing therapists treating emotion difficulties a more concrete array of variables that potentially either promote or subvert recovery., (© 2020 John Wiley & Sons, Ltd.)

The contents of steroids and endocannabinoids along with the ratios between them would be candidate biomarkers for sensitively and comprehensively assessing the role of testosterone in regulating the activities of the hypothalamus-pituitary-gonadal (HPG) axis, the hypothalamus-pituitaryadrenal (HPA) axis and endogenous cannabinoid system (ECS). However, previous studies mostly used the contents rather than the ratios as biomarkers. This study aimed to systematically screen and identify sensitive biomarkers from 21 candidates including both the contents of nine steroids and one endocannabinoid and their ratios in saliva. Three screening criteria were whether there were intergroup differences, time-dependent changes and considerable relative stability during a 4-h period after exogenous testosterone administration. This study used LC-APCI + -MS/MS to determine the salivary levels of the candidate biomarkers on 62 male healthy undergraduates who were divided into testosterone administration and placebo control groups. The results revealed that salivary testosterone, androstenedione, DHEA and the ratios of testosterone to estradiol and AEA, and of cortisol to testosterone and DHEA were sensitive biomarkers for assessing the effects of testosterone administration on the three neuroendocrine systems because they all showed significant intergroup differences and time-dependent changes and good relative stability. Salivary cortisol, cortisone and the ratios of testosterone to androstenedione and DHEA and of androstenedione to estrone, and of cortisol to cortisone, androstenedione and AEA might be suitable biomarkers because they met only two of the three criteria, but needed to be validated in the future. The rest biomarkers were unsuitable because they mostly showed no significant intergroup differences, blunt time-dependent changes and poor relative stability., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Inc. All rights reserved.)

This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, C-C, N-N, P-P, O-O, S-S, N-P, O-S, C-N, C-P, C-O, C-S, N-O, N-S, P-O and P-S. The data is considered to be comprehensive combinations of non-metal elements in the form abcx-ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 8535 non-enantiomeric structures were produced by custom-made codes in Mathematica and Q-Chem quantum chemical package. Extracted geometric and energetic data as well as raw output files, codes and scripts associated with the data production are presented in the data repository., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2020 The Authors.)

This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided., (© 2020 The Authors.)

Background: Plate fixation is one of the standard surgical treatments for distal femoral fractures. There are few reports on the relationship between the screw position and bone union when fixing by the bridging plate (relative stability) method., Methods: This retrospective study included 71 distal femoral fractures of 70 patients who were treated with the locking compression plate for distal femur (DePuy Synthes Co., Ltd, New Brunswick, CA, USA). The following measurements were evaluated and analyzed: (1) bone union rate, (2) bridge span length (distance between screws across the fracture), (3) plate span ratio (plate length/bone fracture length), (4) number of empty holes (number of screw holes not inserted around the fracture), and (5) medial fracture distance (bone fracture distance on the medial side of the distal femur). Patient demographics (age), comorbidities (smoking, diabetes, chronic steroid use, dialysis), and injury characteristics (AO type, open fracture, infection) were obtained for all participants. Univariate analysis was performed on them., Results: Of 71 fractures, 26 fractures were simple fractures, 45 fractures were comminuted fractures, and 7 fractures resulted in non-union. Non-union rate was significantly higher in comminuted fractures with bone medial fracture distance exceeding 5 mm. Non-union was founded in simple fractures with bone medial fracture distance exceeding 2 mm, but not significant (p = 0.06). In cases with simple fractures, one non-union case had one empty hole and one non-union case had four empty holes, whereas in cases with comminuted fractures, five non-union cases had two more empty holes., Conclusions: We concluded that bone fragment distance between fracture fragments is more important than bridge span length of the fracture site and the number of empty holes. Smoking and medial fracture distance are prognostic risk factors of nonunion in distal femoral fractures treated with LCP as bridging plate.

Cisapride monohydrate (systematic name: 4-amino-5-chloro-N-{(3RS,4SR)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide monohydrate), C 23 H 29 ClFN 3 O 4 ·H 2 O, is a nondopamine-blocking gastrokinetic drug. A new polymorph of cisapride monohydrate has been reported nearly three decades after the report of its first known crystal structure [Collin et al. (1989). J. Mol. Struct. 214, 159-175]. The second polymorph is also monoclinic, but with different unit-cell parameters. A comparison of both polymorphic forms shows that the difference is thus not in the molecular conformation but in the arrangements of molecules in the crystal packing. The crystal morphology of two forms was predicted with the BFDH model in Materials Studio and inferred that the powder of the new polymorph has better flowability than the original polymorph. The results of DSC (differential scanning calorimetry) analysis and slurry experiments show that both polymorphs are stable at room temperature.

Objective: The aim of this study is to evaluate the relative stability of pharmaceutical cocrystals consisting of paracetamol (APAP) and oxalic acid (OXA) or maleic acid (MLA)., Significance: These observations of cocrystal stability under various conditions are useful coformer criteria when cocrystals are selected as the active pharmaceutical ingredient in drug development., Method: The relative stability was determined from the preferentially formed cocrystals under various conditions., Result: Cocrystal of APAP-OXA was more stable than that of APAP-MLA in a ternary cogrinding system and possessed thermodynamical stability. On the other hand, when grinding with moisture or maintaining at high temperatures and relative humidity conditions, APAP-MLA was more stable, and OXA converted to OXA dihydrate. In the slurry method, APAP-OXA was more stable in aprotic solvents because the APAP-OXA with low-solubility product precipitated., Conclusions: The relative stability order was affected by preparing conditions of presence of moisture. This order might attribute to the small difference of crystal structure in the extension of the hydrogen bond network.

Density functional theory (DFT) calculations were performed to study doping of two nitrogen atoms at different positions on a finite-sized graphene model of C 82 H 24 . We examined 21 structures of double nitrogen doped graphene to calculate their relative stabilities. The structure with two nitrogen atoms located apart is the most stable among the positional isomers considered in this study. For double nitrogen doping within a six-membered ring, the 1,4-position is more preferred than 1,3- or 1,2-positions for the finite-sized single layer graphene sheet. Our computational study supports the experimental observation of two nitrogen atoms at the 1,3- and 1,4-positions in a single six-membered ring of graphene. Furthermore, the structures with N-N bond are the least stable among two nitrogen doped graphene structures. The effects of nitrogen doping and the positions of two nitrogen atoms on the HOMO-LUMO energy gap of pristine graphene were analyzed.

The neutral PrSi n (n = 12-21) species considering various spin configurations were systematically studied using PBE0 and B3LYP schemes in combination with relativistic small-core potentials (ECP28MWB) for Pr atoms and cc-pVTZ basis set for Si atoms. The total energy, growth-pattern, equilibrium geometry, relative stability, hardness, charge transfer, and magnetic moments are calculated and discussed. The results reveal that when n < 20, the ground-state structure of PrSi n evaluated to be prolate clusters. Starting from n = 20, the ground-state structures of PrSi n are evaluated to be endohedral cagelike clusters. Although the relative stabilities based on various binding energies and different functional is different from each other, the consensus is that the PrSi 13 , PrSi 16 , PrSi 18 , and PrSi 20 are more stable than the others, especially the PrSi 20 . Analyses of hardness show that introducing Pr into Si n (n = 12-21) elevates the photochemical sensitivity, especially for PrSi 20 . Calculated result of magnetic moment and charge transfer shows that the 4f electrons of Pr in the clusters are changed, especially in endohedral structures such as PrSi 20 , in which one electron transfers from 4f to 5d orbital. That is, the 4f electron of Pr in the clusters participates in bonding. The way to participate in bonding is that a 4f electron transfers to 5d orbital. Although the 4f electron of Pr atom participates in bonding, the total magnetic moment of PrSi n is equal to that of isolated Pr atom. The charge always transfers from Pr atom to Si n cluster for the ground state structures of PrSi n (n = 12-19), but charge transfer is reverse for n ≥ 20. The largest charge transfer for endohedral structure reveals that the bonding between Pr and Si n is ionic in nature and very strong. The fullerenelike structure of PrSi 20 is the most stable among all of these clusters and can act as the building blocks for novel functional nanotubes.

The total energies, growth patterns, equilibrium geometries, relative stabilities, hardnesses, intramolecular charge transfer, and magnetic moments of HoSi n (n = 12-20) clusters have been reexamined theoretically using two different density functional schemes in combination with relativistic small-core Stuttgart effective core potentials (ECP28MWB) for the Ho atoms. The results show that when n = 12-15, the most stable structures are predicted to be exohedral frameworks with a quartet ground state, but when n = 16-20, they are predicted to be endohedral frameworks with a sextuplet ground state. These trend in stability across the clusters (gauged from their dissociation energies) was found to be approximately the same regardless of the DFT scheme used in the calculations, with HoSi13, HoSi16, HoSi18, and HoSi20 calculated to be more stable than the other clusters. The results obtained for cluster hardness indicated that doping the Ho atom into Si13 and Si16 leads to the most stable HoSi n clusters, while doping Ho into the other Si n clusters increases the photochemical sensitivity of the cluster. Analyses of intracluster charge transfer and magnetic moments revealed that charge always shifts from the Ho atom to the Si n cluster during the creation of exohedral HoSi n (n = 12-15) structures. However, the direction of charge transfer is reversed during the creation of endohedral HoSi n (n = 16-20) structures, which implies that Ho acts as an electron acceptor when it is encapsulated in the Si n cage. Furthermore, when the most stable exohedral HoSi n (n = 12-15) structures are generated, the 4f electrons of Ho are virtually unchanged and barely participate in intracluster bonding. However, in the most stable endohedral HoSi n (n = 16-20) frameworks, a 4f electron does participate in bonding. It does this by transferring to the 5d orbital, which hybridizes with the 6s and 6p orbitals and then interacts with Si valence sp orbitals. Meanwhile, the total magnetic moments of the HoSi n (n = 16-20) clusters are considerably higher than those of HoSi n (n = 12-15). Interestingly, the endohedral HoSi16 and HoSi20 clusters can be viewed as the most suitable building blocks for novel high-density magnetic storage nanomaterials and for novel optical and optoelectronic photosensitive nanomaterials, respectively.

Objective: Trichotillomania (TTM) is characterized by recurrent hair-pulling behaviours that cause significant distress. Deficits in affective regulation have been reported in individuals with TTM. We aimed to investigate temporal stability of affective regulation in TTM individuals., Methods: Eighty-one TTM individuals underwent an online intervention. Affective Regulation Scale (ARS), Massachusetts General Hospital Hair-Pulling Scale (MGH-HPS), and Beck Depression Inventory (BDI) scores were obtained at baseline, post-treatment (4 weeks), and follow-up (6 months). We examined the effect of phenotypes including hair-pulling severity and depressive symptoms on absolute and relative stability of affective regulation over time, using multiple linear and hierarchical regression analyses., Results: The ARS total-score from the present TTM sample was significantly lower than the score from non-hair pullers (p < 0.001). ARS total-scores inversely correlated with the MGH-HPS total-scores at baseline (p = 0.001) and post-treatment (p = 0.02), and with BDI total-scores at all time-points (p < 0.001). Although ARS total-scores significantly increased, all ARS sub-scores, except guilt sub-scores, did not change over time, indicating absolute stability. Baseline ARS total-, and sub-scores (except tension) were found to predict their ARS follow-up scores (all p < 0.01), confirming relative stability (i.e., the extent to which the inter-individual differences remained the same over time). The relative stability of ARS total-scores and all but two sub-scores (irritability and guilt) were independent from BDI baseline scores., Conclusions: Individuals with TTM reported deficits in affective regulation that demonstrated mostly high relative stability and partly absolute stability. Therefore, targeting to improve affective regulation in individuals with TTM during therapy is warranted., (Copyright © 2016 Elsevier Ltd. All rights reserved.)

Background: The aim of the current biomechanical cadaver study was to quantify the influence of an additional lag screw on construct stiffness in simple fracture models at the distal femur stabilised with a locking plate., Methods: For biomechanical testing paired fresh frozen human femora of 5 donors (mean age: 71 (SD 9) years) were chosen. Different locking plate configurations either with or without interfragmentary lag screw were tested under torsional load (2/4Nm/deg) or axial compression forces (500/1000N)., Findings: Data show that plate constructs with interfragmentary lag screw reveal similar axial and torsional stiffness values compared to intact bone as opposed to bridging plate constructs that showed significantly lower stiffness for both loading conditions., Interpretation: The current biomechanical testing unveils that the insertion of a lag screw combined with a locking plate dominates over a bridging plate construct at the distal femur in terms of axial and torsional stiffness., (Copyright © 2015 Elsevier Ltd. All rights reserved.)

Relative stability of geometric magic-number gold nanoclusters with high point-group symmetry ((Ih), D(5h), O(h)) and size up to 3.5 nm, as well as structures obtained by global optimization using an empirical potential, is investigated using density functional theory (DFT) calculations. Among high-symmetry nanoclusters, our calculations suggest that from Au(147) to Au(923), the stability follows the order Ih > D(5h) > Oh. However, at the largest size of Au(923), the computed cohesive energy differences among high-symmetry I(h), D(5h) and O(h) isomers are less than 4 meV/atom (at PBE level of theory), suggesting the larger high-symmetry clusters are similar in stability. This conclusion supports a recent experimental demonstration of controlling morphologies of high-symmetry Au(923) clusters ( Plant, S. R.; Cao, L.; Palmer, R. E. J. Am. Chem. Soc. 2014, 136, 7559). Moreover, at and beyond the size of Au(549), the face-centered cubic-(FCC)-based structure appears to be slightly more stable than the Ih structure with comparable size, consistent with experimental observations. Also, for the Au clusters with the size below or near Au(561), reconstructed icosahedral and decahedral clusters with lower symmetry are slightly more stable than the corresponding high-symmetry isomers. Catalytic activities of both high-symmetry and reconstructed I(h)-Au(147) and both Ih-Au(309) clusters are examined. CO adsorption on Au(309) exhibits less sensitivity on the edge and vertex sites compared to Au(147), whereas the CO/O2 coadsorption is still energetically favorable on both gold nanoclusters. Computed activation barriers for CO oxidation are typically around 0.2 eV, suggesting that the gold nanoclusters of ∼ 2 nm in size are highly effective catalysts for CO oxidation.

The effects of solvents, temperature and humidity on the stability of a former drug candidate obtained from Sanofi (Hungary) were examined by a slurry equilibration method, variable temperature and humidity X-ray powder diffractometry (VT/VH-XRPD) and differential scanning calorimetry (DSC). The VH-XRPD study showed that all 8 polymorphic forms of this material were stable in the interval 20-80 RH%. The VT-XRPD measurements indicated that all the polymorphs except Form II underwent changes in the range 30-200°C. The stable form was Form II, though Form IVb had almost the same stability. The investigation demonstrated that VT-XRPD is a very useful in situ method for relative stability studies., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Previous research on substance use disorders (SUD) has yielded conflicting results concerning whether alexithymia is a state or trait, raising the question of how alexithymia should be addressed in the treatment of SUD-patients. The absolute and relative stabilities of alexithymia were assessed using the Toronto Alexithymia Scale (TAS-20) and its subscales. In total, 101 patients with SUD were assessed twice during a 3-week inpatient detoxification period while controlling for withdrawal symptoms and personality disorder traits. The relative stability of the total TAS-20 and subscales was moderate to high but showed remarkable differences between baseline low, moderate, and high alexithymic patients. A small reduction in the mean levels of the total TAS-20 scores and those of one subscale revealed the absence of absolute stability. The levels of alexithymia were unrelated to changes in withdrawal symptoms, including anxiety- and depression-like symptoms. The differences between low, moderate, and high alexithymic patients in terms of the change in alexithymia scores between baseline and follow-up indicated a strong regression to the mean. The findings suggest that alexithymia in SUD patients as measured using the TAS-20 is both a state and trait phenomenon and does not appear to be related to changes in anxiety- and depression-like symptoms., (Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.)

Polymorph screening is currently one of the most important tasks for innovators and for generic companies from both pharmaceutical and intellectual property rights aspects. The different polymorphs have different physicochemical properties, such as the crystal polymorph-dependent solubility which influences the bioavailability. A former drug candidate obtained from Sanofi Pharmaceutical Company (Hungary) was investigated to explore its polymorphism, to distinguish the morphologies generated by analytical examinations and to investigate their relative stabilities. An Avantium Crystal 16 automatic laboratory reactor system was used for the polymorph studies and the studies of their dissolution. Eight polymorphs were obtained by crystallization and transformation methods then characterized by XRPD, DSC, and Raman spectroscopy, scanning electron microscopy, and light microscopy. All the morphologies could be stored in solid without any form transformation for a long time (2 years investigated). According to the first relative stability results, Form I, III, IVa, V, VI, VII are unambiguously metastable forms. Form II and IVb have similar thermodynamic stabilities, that were higher than those of the other polymorphs. A special dissolution medium was developed in which the eight polymorphs showed clear differences in the rate of dissolution., (Copyright © 2013 Elsevier B.V. All rights reserved.)

The designs of potent neuraminidase (NA) inhibitors are an efficient way to deal with the recent "2009 H1N1" influenza epidemic. In this work, density functional calculations were employed to study the conformation, stability and formation of the zwitterions of 5-[(1R,2S)-1-(acetylamino)-2-methoxy-2-methylpentyl]-4-[(1Z)-1-propenyl]-(4S,5R)-d-proline (BL), a proline-based NA inhibitor. Compared to proline, the zwitterion stability of BL is enhanced by 1.76 kcal mol(-1) due to the introduction of functional groups. However, the zwitterion of BL will not represent a local minimum on the potential energy surface until the number of water molecules increases up to two (n = 2). With the addition of two and three water molecules, the energy differences between the zwitterions and corresponding canonical isomers were calculated at 3.13 and -1.54 kcal mol(-1), respectively. The zwitterions of BL are mainly stabilized by the H-bonds with the water molecules, especially in the case of three water molecules where the carboxyl-O atoms are largely coordination-saturated by three H-bonds of medium strengths, causing the zwitterion stability even superior to the canonical isomer. With the presence of two and three water molecules, the energy barriers for the conversion processes from the canonical isomers to the zwitterions are equal to 4.96 and 3.13 kcal mol(-1), respectively. It indicated that the zwitterion formation is facile to take place with addition of two molecules and further facilitated by more water molecules. Besides, the zwitterion formation of BL is finished in a single step, different from other NA inhibitors. Owing to the above advantages, BL is a good NA inhibitor candidate and more attention should be paid to explorations of BL-based drugs.