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The present study aims to quantify the electron-induced inelastic and elastic processes for molecules of industrial relevance, furfural and p-benzoquinone. We have computed inelastic cross-sections (Qinel), elastic cross-sections (Qel) and total cross-sections (QT) through spherical complex optical potential (SCOP) formalism, from ionisation energy (IE) to 5000 eV. The continuum and discrete contributions of the Qinel have been calculated in terms of ionisation (Qion) and excitation (∑Qexc) cross-sections, respectively, by employing the complex scattering potential-ionisation contribution (CSP-iC) method. A novel 2-parameter semi-empirical method (2p-SEM), a useful approach applicable for the large molecules 55 < Z < 95 for calculating QT, has been proposed and validated. Computed results are compared with previous experimental and theoretical data. We have also estimated the dielectric constant (ε) using various methods and correlations with molecular ionisation for these applied molecules. [ABSTRACT FROM AUTHOR]

The present study aims to quantify the electron-induced inelastic and elastic processes for molecules of industrial relevance, furfural and p-benzoquinone. We have computed inelastic cross-sections (Qinel), elastic cross-sections (Qel) and total cross-sections (QT) through spherical complex optical potential (SCOP) formalism, from ionisation energy (IE) to 5000 eV. The continuum and discrete contributions of the Qinel have been calculated in terms of ionisation (Qion) and excitation (∑Qexc) cross-sections, respectively, by employing the complex scattering potential-ionisation contribution (CSP-iC) method. A novel 2-parameter semi-empirical method (2p-SEM), a useful approach applicable for the large molecules 55 < Z < 95 for calculating QT, has been proposed and validated. Computed results are compared with previous experimental and theoretical data. We have also estimated the dielectric constant (ε) using various methods and correlations with molecular ionisation for these applied molecules. [ABSTRACT FROM AUTHOR]

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Air-source heat pumps are strongly influenced by outdoor conditions, it is expected that ongoing climate changes may impact their operation. This paper presents a predictive analysis of the behaviour of air-source heat pumps in two cities with extremely cold and warm climates in the short, medium, and long term. The seasonal coefficient of performance and heat pump seasonal energy efficiency index are evaluated over the years, considering climate change for both locations. Climate change will shorten the winter period and prolong the summer. In winter, this results in a slight softening of the seasonal coefficient of performance and a reduction in operating hours. In summer, there is a slight increase in seasonal energy efficiency ratio values and hours of operation. The work highlights how the performance of the air-source heat pump, on average, will improve in winter due to an average increase in temperature. Heat pumps are expected to be used in the future and in geographical areas where they are not currently used due to the extreme winter temperatures.

Copyright of Revue Internationale PME is the property of Institue de Recherche sur les PME and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Air-source heat pumps are strongly influenced by outdoor conditions, it is expected that ongoing climate changes may impact their operation. This paper presents a predictive analysis of the behaviour of air-source heat pumps in two cities with extremely cold and warm climates in the short, medium, and long term. The seasonal coefficient of performance and heat pump seasonal energy efficiency index are evaluated over the years, considering climate change for both locations. Climate change will shorten the winter period and prolong the summer. In winter, this results in a slight softening of the seasonal coefficient of performance and a reduction in operating hours. In summer, there is a slight increase in seasonal energy efficiency ratio values and hours of operation. The work highlights how the performance of the air-source heat pump, on average, will improve in winter due to an average increase in temperature. Heat pumps are expected to be used in the future and in geographical areas where they are not currently used due to the extreme winter temperatures. [ABSTRACT FROM AUTHOR]

This article identifies two frequently occurring motifs in novelistic adaptations of Beowulf that compellingly corroborate the fictional subversion of the narrative: the scop as the forger of the truth and personal profit as the catalyst for composition. Moreover, this article observes how these novels exist within a complex intertextual network, demonstrating how contemporary authors artfully recast Old English literary texts into their work and suggesting the influence of earlier retellings for the employment of either one or both motifs. [ABSTRACT FROM AUTHOR]

Acest articol analizează vinovăţia, motivul și scopul infracţiunilor de manipulare a unui eveniment și de pariuri aranjate. În acest sens, s-a apelat la prevederile normative, la practica judiciară, precum și la doctrina juridică relevantă. S-a constatat că fără vinovăţie nu există infracţiune, iar fără infracţiune nu poate fi aplicată răspunderea penală. De asemenea, s-a reţinut motivul răspunderii la întrebarea de ce persoana comite o infracţiune. În contrast, s-a stabilit că scopul răspunde la întrebarea ce urmărește persoana prin comiterea unei infracţiuni. În cele din urmă, s-au formulat o serie de recomandări, apte să îmbunătăţească cadrul normativ în materie.

Copyright of REVART: Specialized Review of Theory & Critique of Arts is the property of EDITURA Eurostampa and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The seasonal performance of a heat pump indicates its average performance during the heating and/or cooling season, taking into account the different energy demands and their variability over time. Several European and international regulations and policies related with energy efficiency and the reduction of the carbon footprint of energy related products are affecting the heat pump industry. Among them, the ecodesign regulations impose minimum energy efficiency values for heat pumps, efficiencies that are based on the seasonal coefficient of performance. This work is focused on a domestic brine-to-water heat pump for low-temperature applications. The methodology to determine its seasonal coefficient of performance (SCOP) according to the European standard EN 14825 is explained and evaluated based on experimental results. The impact on the SCOP of using some technology options such as fixed or variable speed compressors, and fixed or variable outlet temperature operation is evaluated. Results show that between the lowest and highest efficient option, the SCOP can be improved by 26%.

In this paper we aim to make a comparison between three types of heat pumps: air-to-water, water-to-water, ground-to-water. We show that, from a construction point of view, the difference between the three types of heat pumps is the source from which the additional heat is extracted. We point out that the heat pump is the installation that transfers heat from a colder medium to a warmer medium. Most often, pumps extract heat from water, air or ground/geothermal sources and transfer it into the home via underfloor heating, radiators, etc. Any decision to install heat pump equipment must be carefully considered, taking into account all four elements (energy consumption, installation costs, existence of the chosen heat source and its accessibility) that influence the technical and economic efficiency and the proper functioning of the equipment. [ABSTRACT FROM AUTHOR]

The article summarizes the results of the 25-year time horizon performance analysis of the ground source heat pump that serves as a heat source in a detached house in the climatic conditions that prevail in Wrocław, Poland. The main aim is to assess the potential of ground regeneration and reduction of CO2 emission by passive cooling application. The study adds value to similar research conducted worldwide for various conditions. The behavior of the lower source of the heat pump was simulated using EED software. The ground and borehole properties, heat pump characteristics, heating and cooling load, as well as the energy demand for domestic hot water preparation have been used as input data. Based on the brine temperatures for all analyzed cases including the ground with lower and higher values of conductivity and heat capacity, the borehole filler of inferior and superior thermal properties, and the passive cooling option turned on and off, the seasonal efficiencies of the heat pump have been calculated. The energy and emission savings calculations are based on the values obtained. The application of passive cooling reduces the brine temperature drop by 0.5 K to over 1.0 K in consecutive years in the analyzed cases and the thermal imbalance by 65.0% to 65.9%. Electric energy savings for heating and domestic hot water preparation reach 4.5%, but the greatest advantage of the system is the possibility of almost emission-free colling the living spaces which allows reducing around 33.7 GWh of electric energy and 1186–1830 kg of CO2 emission for cooling. [ABSTRACT FROM AUTHOR]

Scoparone (SCOP), an active and efficient coumarin compound derived from Artemisia capillaris Thunb, has been used as a traditional Chinese herbal medicine. Herein, we investigated the effects of SCOP on the osteogenic processes using MC3T3‐E1 pre‐osteoblasts in in vitro cell systems. SCOP (C11H10O4, > 99.17%) was purified and identified from A. capillaries. SCOP (0.1 to 100 μM concentrations) did not have cytotoxic effects in pre‐osteoblasts; however, it promoted alkaline phosphatase (ALP) staining and activity, and mineralized nodule formation under early and late osteogenic induction. SCOP elevated osteogenic signals through the bone morphogenetic protein 2 (BMP2)‐Smad1/5/8 pathway, leading to the increased expression of runt‐related transcription factor 2 (RUNX2) with its target protein, matrix metallopeptidase 13 (MMP13). SCOP also induced the non‐canonical BMP2‐MAPKs pathway, but not the Wnt3a‐β‐catenin pathway. Moreover, SCOP promoted autophagy, migration and adhesion under the osteogenic induction. Overall, the findings of this study demonstrated that SCOP has osteogenic effects associated with cell differentiation, adhesion, migration, autophagy and mineralization. [ABSTRACT FROM AUTHOR]

In hisstudy, the authoraims at a careful analysis of the syntactic implications of the phrase în semn de ‘as a sign of’ which has certainly been used in the past and which is also frequently used nowadays in the standard language. In Old Romanian, the phrase în semn de ‘as a sign of’ has not been used frequently, yet the several occurrences which were identified help us understand its meanings and functional roles at sentence level. From a semantic perspective, the phrase evinces multiple variations, which may express quality, cause and scope. The analysis performed by the authoris consequently aimed at comprehending complex syntactic structures which are built with the help of the prepositional phrase in question. [ABSTRACT FROM AUTHOR]

The seasonal performance of a heat pump indicates its average performance during the heating and/or cooling season, taking into account the different energy demands and their variability over time. Several European and international regulations and policies related with energy efficiency and the reduction of the carbon footprint of energy related products are affecting the heat pump industry. Among them, the ecodesign regulations impose minimum energy efficiency values for heat pumps, efficiencies that are based on the seasonal coefficient of performance. This work is focused on a domestic brine-to-water heat pump for low-temperature applications. The methodology to determine its seasonal coefficient of performance (SCOP) according to the European standard EN 14825 is explained and evaluated based on experimental results. The impact on the SCOP of using some technology options such as fixed or variable speed compressors, and fixed or variable outlet temperature operation is evaluated. Results show that between the lowest and highest efficient option, the SCOP can be improved by 26%. [ABSTRACT FROM AUTHOR]

Studiul efectuat are drept scop stabilirea conţinutului laturii subiective a infracţiunilor de neglijenţă în serviciu (art.329 CP RM). Se încearcă efectuarea unei delimitări clare între neglijenţa în serviciu şi fapta săvârşită de persoana publică în procesul îndeplinirii atribuţiilor de serviciu, dar comisă fără vinovăţie. O parte din studiu este destinată relevării semnelor secundare ale laturii subiective ale infracţiunilor de neglijenţă în serviciu. Se arată că motivul infracţiunii nu constituie semn obligatoriu al faptelor penale consemnate de art.329 CP RM, fiind, însă, prezent în conţinutul respectivelor componenţe de infracţiune. În acelaşi timp, se punctează că scopul infracţiunii nu este prezent, în niciun mod, în structura laturii subiective a infracţiunilor prevăzute de art.329 CP RM, nici pe post de semn facultativ, întrucât este incompatibil cu infracţiunile săvârşite din imprudenţă.

The Structural Classification of Proteins (SCOP) and Class, Architecture, Topology, Homology (CATH) databases have been valuable resources for protein structure classification for over 20 years. Development of SCOP (version 1) concluded in June 2009 with SCOP 1.75. The SCOPe (SCOP-extended) database offers continued development of the classic SCOP hierarchy, adding over 33,000 structures. We have attempted to assess the impact of these two decade old resources and guide future development. To this end, we surveyed recent articles to learn how structure classification data are used. Of 571 articles published in 2012-2013 that cite SCOP, 439 actually use data from the resource. We found that the type of use was fairly evenly distributed among four top categories: A) study protein structure or evolution (27% of articles), B) train and/or benchmark algorithms (28% of articles), C) augment non-SCOP datasets with SCOP classification (21% of articles), and D) examine the classification of one protein/a small set of proteins (22% of articles). Most articles described computational research, although 11% described purely experimental research, and a further 9% included both. We examined how CATH and SCOP were used in 158 articles that cited both databases: while some studies used only one dataset, the majority used data from both resources. Protein structure classification remains highly relevant for a diverse range of problems and settings.

In the present article, electron scattering cross sections for n-pentane and its isomers, viz., isopentane (butane-2-methyl), and neopentane (propane-2-2-dimethyl) are reported. The presence of these molecules along with abundant energetic electrons in the atmosphere of Titan make it favorable for many scattering events. Hence, to study the physio-chemical processes taking place in this environment, the cross section data presented here are inevitable. In this work, the cross sections are calculated for a wide energy range. Elastic and momentum transfer cross sections are calculated using group additivity method implemented through spherical complex optical potential formalism, whereas the ionization cross sections are calculated employing the complex scattering potential ionization contribution method. Total cross section is the sum of elastic and ionization cross section. Present calculation includes geometric screening correction to alleviate the overestimation of cross section values arising due to the overlap of atomic electronic charge densities. A reasonable agreement was found between the present values and previous experimental and theoretical results, wherever available.

Objective: The pleckstrin homology domain leucine-rich repeat protein phosphatases (Phlpp1/2) were recently identified as potential therapeutic targets for cartilage regeneration in osteoarthritic joints. Phlpp inhibitors NSC 117079 and NSC 45586 increase chondrocyte proliferation and matrix production, but the pharmacodynamics and pharmacokinetics of these compounds are not known. Design: Chondrocytic effects of Phlpp inhibitors, NSC 117079 and NSC 45586, were measured by western blotting of Phlpp substrates, glycosaminoglycan (GAG) assays, and transcriptomic assays. Liquid chromatography/mass spectroscopy assays were established to measure NSC 117079 and NSC 45586 in vitro and in vivo. The effects of NSC 117079 and NSC 45586 on articular cartilage structure in vivo after intra-articular injection were determined by histology. Results: The Phlpp inhibitors NSC 117079 and NSC 45586 were highly stable in vitro and stimulated GAG, Sox9, proteoglycan 4 and collagen 2 production in maturing but not more differentiated chondrocytes in vitro. Both molecules reduced Phlpp1/2 levels and suppressed matrix degradation to functionally extend their inhibitory effect on these phosphatases. In vivo, NSC 117079 was eliminated from the bloodstream within 4 ​h after intravenous injection, while NSC 45586 was eliminated in 8 ​h and had a higher volume distribution. Both molecules increased articular cartilage area on lateral and medial tibial plateaus and femoral condyles by 15% in C57Bl/6 mice between four and five weeks of age. Conclusion: These data advance our understanding of how Phlpp inhibitors promote and preserve cartilage formation and provide a basis for understanding their safety and activity in vivo.

Featured Application: The present analysis provides evidence on the importance of the correct evaluation of the defrosting cycles in the determination of the SCOP of ASHPs. In this paper, dynamic simulations of the seasonal coefficient of performance (SCOP) of Air-Source Heat Pumps will be presented by considering three different heat pump systems coupled with the same building located in three different Italian municipalities: S. Benedetto del Tronto (42°58′ North, 13°53′ East), Milan (45°28′ North, 9°10′ East), and Livigno (46°28′ North, 10°8′ East). Dynamic simulations were conducted by employing the software package TRNSYS and by considering real weather data (i.e., outdoor air temperature and humidity as well as solar radiation) referring to the three abovementioned cities for a period of 8 years (2013–2020) and collected from on-site weather stations. Attention has been paid to the modeling of the heat pump defrost cycles in order to evaluate their influence on the unit's seasonal performance. Results show that, when referring to different years, the thermal energy demand displays huge variations (in some cases it can even double its value), while the effective SCOP is characterized by scarce variability. Sensible variations in SCOP values are achieved for Livigno. [ABSTRACT FROM AUTHOR]

Protein structure prediction is one of the most important problems in Computational Biology; and consists of determining the 3D structure of a protein given its amino acid sequence. A key component that has allowed considerable improvements in recent decades is the prediction of contacts in a protein, since it provides fundamental information about its three-dimensional structure. In the 13th edition of the CASP (Critical Assessment of protein Structure Prediction), a notable progress has been evidenced for both problems with the use of deep learning algorithms. For the contact prediction category, the best methods in CASP13 achieved an average precision of 70%. In the present work, the performance of these methods is analyzed using a larger data set, with 483 proteins from four families according to the structural classication of the SCOP database (Structural Classication of Proteins). The selected methods were evaluated using the CASP metrics, and their results indicate an average contact prediction precision greater than 90%. SPOT-Contact was the method with the best overall performance, and one of the methods with the best performance for each SCOP class. The set of proteins used for the experiments and the implementations made for the analysis are publicly available.

Our previous studies showed that the early use of calpain inhibitors reduces calpain activity in multiple brain regions, and that postnatal treatment with calpeptin may lead to cerebellar motor dysfunction. However, it remains unclear whether postnatal calpeptin application affects hippocampus-related behaviors. In this study, Sprague-Dawley rats were purchased from the Animal Center of Anhui Medical University of China. For the experiments in the adult stage, rats were intraperitoneally injected with calpeptin, 2 mg/kg, once a day, on postnatal days 7–14. Then on postnatal day 60, the Morris water maze test was used to evaluate spatial learning and memory abilities. The open field test was carried out to assess anxiety-like activities. Phalloidin staining was performed to observe synaptic morphology in the hippocampus. Immunohistochemistry was used to count the number of NeuN-positive cells in the hippocampal CA1 region. DiI was applied to label dendritic spines. Calpeptin administration impaired spatial memory, caused anxiety-like behavior in adulthood, reduced the number and area of apical dendritic spines, and decreased actin polymerization in the hippocampus, but did not affect the number of NeuN-positive cells in the hippocampal CA1 region. For the neonatal experiments, neonatal rats were intraperitoneally injected with calpeptin, 2 mg/kg, on postnatal days 7 and 8. Western blot assay was performed to analyze the protein levels of Akt, Erk, p-Akt, p-Erk1/2, Erk1/2, SCOP, PTEN, mTOR, p-mTOR, CREB and p-CREB in the hippocampus. SCOP expression was increased, and the phosphorylation levels of Akt, mTOR and CREB were reduced in the hippocampus. These findings show that calpeptin administration after birth affects synaptic development in neonatal rats by inhibiting the Akt/mTOR signaling pathway, thereby perturbing hippocampal function. Therefore, calpeptin administration after birth is a risk factor for neurodevelopmental defects.

In addition to the growth of protein structures generated through wet laboratory experiments and deposited in the PDB repository, AlphaFold predictions have significantly contributed to the creation of a much larger database of protein structures. Annotating such a vast number of structures has become an increasingly challenging task. CATH is widely recognized as one the most common platforms for addressing this challenge, as it classifies proteins based on their structural and evolutionary relationships, offering the scientific community an invaluable resource for uncovering various properties, including functional annotations. While CATH annotation involves - to some extent - human intervention, keeping up with the classification of the rapidly expanding repositories of protein structures has become exceedingly difficult. Therefore, there is a pressing need for a fully automated approach. On the other hand, the abundance of protein sequences stemming from next generation sequencing technologies, lacking structural annotations, presents an additional challenge to the scientific community. Consequently, 'pre-annotating' protein sequences with structural features, ensuring a high level of precision, could prove highly advantageous. In this paper, after a thorough investigation, we introduce a novel machine-learning model capable of classifying any protein domain, whether it has a known structure or not, into one of the 40 main CATH Architectures. We achieve an F1 Score of 0.92 using only the amino acid sequence and a score of 0.94 using both the sequence of amino acids and the sequence of structural alphabets.Communicated by Ramaswamy H. Sarma.

In this paper, dynamic simulations of the seasonal coefficient of performance (SCOP) of Air-Source Heat Pumps will be presented by considering three different heat pump systems coupled with the same building located in three different Italian municipalities: S. Benedetto del Tronto (42°58′ North, 13°53′ East), Milan (45°28′ North, 9°10′ East), and Livigno (46°28′ North, 10°8′ East). Dynamic simulations were conducted by employing the software package TRNSYS and by considering real weather data (i.e., outdoor air temperature and humidity as well as solar radiation) referring to the three abovementioned cities for a period of 8 years (2013–2020) and collected from on-site weather stations. Attention has been paid to the modeling of the heat pump defrost cycles in order to evaluate their influence on the unit’s seasonal performance. Results show that, when referring to different years, the thermal energy demand displays huge variations (in some cases it can even double its value), while the effective SCOP is characterized by scarce variability. Sensible variations in SCOP values are achieved for Livigno.

In this article, we report a detailed theoretical study on electron interactions with chlorobenzene with incident energies ranging from 0.1 to 5000 eV. Due to this wide range of impact energy, we are able to investigate a variety of processes and report data on resonances, differential cross-sections (DCS), momentum transfer cross-sections (MTCS), rate coefficient, vertical electronic excitations, dissociative electron attachment (DEA), total ionisation cross-sections and total scattering cross-sections (TCS). In order to compute the total scattering cross-sections, we have employed the ab-initio R-matrix method via Quantemol-N for the lower energy range (0.1 eV to 20 eV) and Spherical Complex Optical Potential (SCOP) beyond threshold energy of the target to 5000 eV. The R-matrix calculations are performed using a close-coupling method with the aid of 34 target states, 1667 configuration state functions, and 233 channels employing Configuration Interaction (CI) model. The present study reports evidence for electron scattering resonances through analysis of eigenphase diagrams fitting them to Breit-Wigner profile at low energies below the ionisation threshold. [ABSTRACT FROM AUTHOR]

Copyright of Politix is the property of De Boeck Universite and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Databases are the computerized platform where information is stored and can be retrieved easily by public users. Biological databases are the repositories of biological data. These biological data libraries contain facts and figures related to various disciplines of research including genomics, proteomics, microarray technology, metabolomics and phylogenetics. By using biological databases, a broad collection of essential biological information can be exploited ranging from function, structure and localization of gene, clinical consequences of mutation to similarity index among biological sequences and structures. Nowadays, different kinds of biological databases are available on the web. The present write up focuses on biological databases and bioinformatics tools for protein structure analysis. This review also aims to elaborate the searching schemes, available in different structural databases. The wide variety of different levels and types of information content related to 3D protein structures are available on web-based databases. Regarding the biological functions and 3D structures of various proteins, these databases provide a huge range of useful links, schematic diagrams as well as strategies for detailed analysis of proteins and other macromolecules structures. 3D structural illustration of proteins stored in structural databases is determined and visualized by X-ray crystallography, electron microscopy and NMR spectroscopy. On regular basis, a large number of protein structures are submitted by structural biologists, updated and curated by subject experts. Most familiar biological databases that store 3D protein and other macromolecules structures include, PDB, 3D Genomics, CATH, & SCOP. These databases contain valuable information of overall protein structures, domains and motif structures, protein-protein complex systems and complex of protein with other biomolecules.

En este artículo se presenta un nuevo enfoque para la predicción estructural de proteínas. A diferencia de los métodos que existen actualmente, en este trabajo se propone un enfoque en el que se utilizan algoritmos de clasificación basados en aprendizaje supervisado para efectuar la predicción estructural. El desempeño del método propuesto se compara con el de métodos tradicionales como local feature frequency (LFF) usando el conjunto de datos Scop 2,05. Los resultados obtenidos indican que hay una diferencia favorable para el método propuesto y alcanzan porcentajes de proteínas correctamente clasificadas de 92,13 %, en cuanto a clase; 96,32 %, pliegue; 93,05 %, en superfamilia, y 76,35 %, en familia. Así se superan métodos tradicionales como LFF, que obtiene porcentajes de 85,90 %, 90,54 %, 79,85 % y 67,38 % para los mismos niveles estructurales.

In this work, we propose a new distance measure for comparing two protein structures based on their contact map representations. We show that our novel measure, which we refer to as the maximum contact map overlap (max-CMO) metric, satisfies all properties of a metric on the space of protein representations. Having a metric in that space allows one to avoid pairwise comparisons on the entire database and, thus, to significantly accelerate exploring the protein space compared to no-metric spaces. We show on a gold standard superfamily classification benchmark set of 6759 proteins that our exact k-nearest neighbor (k-NN) scheme classifies up to 224 out of 236 queries correctly and on a larger, extended version of the benchmark with 60; 850 additional structures, up to 1361 out of 1369 queries. Our k-NN classification thus provides a promising approach for the automatic classification of protein structures based on flexible contact map overlap alignments.

This article is focused on the calculation of electron-induced ionisation and total scattering cross sections by Boron, Aluminium and Gallium trihalide molecules in the intermediate energy domain. The computational formalism, spherical complex optical potential has been employed for the study of these two scattering cross sections. The ionisation cross section has been derived from the inelastic cross section using a semi-empirical method called complex scattering potential-ionisation contribution (CSP-ic) method. We have also calculated the ionisation cross section using the BEB theory with Hartree-Fock and density functional theory (DFT- ωB97XD) orbitals so that a comparison can be made with the cross sections predicted by CSP-ic method. For this theoretical study, we have also calculated polarisability and bond length of some targets which were not found in literature using DFT/B3LYP in Gaussian 09 software. [ABSTRACT FROM AUTHOR]