Journal of molecular graphics & modelling最新文献

{"title":"O-H/N-H bond dissociation energies in 1,4-hydroquinone, 4-hydroxydiphenylamine, N,N′-diphenyl-1,4-phenylenediamine, and their phenoxyl and aminyl radicals","authors":"Sergey L. Khursan ,&nbsp;Mikhail Yu. Ovchinnikov ,&nbsp;Vladimir T. Varlamov","doi":"10.1016/j.jmgm.2025.108959","DOIUrl":"10.1016/j.jmgm.2025.108959","url":null,"abstract":"<div><div>Gas phase bond dissociation energies (<em>BDE</em>) O-H/N-H in hydroquinone (<strong>H</strong>_{<strong>2</strong>}<strong>Q</strong>), 4-aminophenol (<strong>AP</strong>), 1,4-phenylenediamine (<strong>PDA</strong>), 4-hydroxydiphenylamine (<strong>HDPA</strong>), N,N′-diphenyl-1,4-phenylenediamine (<strong>DPPDA</strong>) as well as in their phenoxyl/aminyl radicals have been determined using a combined technique of quantum chemical calculation. The technique included a series of DFT (PBE1PBE, TPSSTPSS, M06-2X), <em>ab initio</em> (DLPNO-CCSD(T)) methods with valence 3ξ-basis sets, composite methods of Gaussian family (G4) and Weizmann theory with <em>ab initio</em> Brueckner Doubles (W1BD), as well as reference reactions of different levels of structural similarity. W1BD method was used in combination with isodesmic reactions for <em>BDE</em> estimation (kJ∙mol⁻¹) of compounds with the only aromatic fragment: <em>BDE</em>_O-H = 352.3 (<strong>H</strong>_{<strong>2</strong>}<strong>Q</strong>), 340.0 (<strong>AP</strong>), <em>BDE</em>_N-H = 371.2 (<strong>AP</strong>), 364.1 (<strong>PDA</strong>) – in molecules; and <em>BDE</em>_O-H = 230.4 (<strong>H</strong>_{<strong>2</strong>}<strong>Q</strong>), 228.8 (<strong>AP</strong>), <em>BDE</em>_N-H = 260.0 (<strong>AP</strong>), 257.1 (<strong>PDA</strong>) – in corresponding radicals. These values were further applied to estimate the <em>BDE</em>s in <strong>HDPA</strong> and <strong>DPPDA</strong> within the homodesmotic reference process and less resource-intensive <em>ab initio</em> methods: <em>BDE</em>_O-H = 341.4 (<strong>HDPA</strong>), <em>BDE</em>_N-H = 352.9 (<strong>HDPA</strong>), 351.3 (<strong>DPPDA</strong>) for molecules; <em>BDE</em>_O-H = 237.4 (<strong>HDPA</strong>), <em>BDE</em>_N-H = 247.4 (<strong>HDPA</strong>), 252.6 (<strong>DPPDA</strong>) for radicals. DFT methods give similar results but a slightly larger standard error of calculation. The found values of <em>BDE</em>(O-H/N-H) are compared with literature data; the effect of solvation on <em>BDE</em>s is discussed.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108959"},"PeriodicalIF":2.7,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143066035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug","authors":"Chou-Yi Hsu ,&nbsp;Mohammed Hashim Mohammed ,&nbsp;Dharmesh Sur ,&nbsp;Suhas Ballal ,&nbsp;Abhayveer Singh ,&nbsp;T. Krithiga ,&nbsp;Subhashree Ray ,&nbsp;Hayder Ridha-Salman ,&nbsp;Abdulrahman A. Almehizia","doi":"10.1016/j.jmgm.2025.108958","DOIUrl":"10.1016/j.jmgm.2025.108958","url":null,"abstract":"<div><div>Investigating effective nanomaterials for the detection of hydroxyurea anticancer drugs is essential for promoting human health and safeguarding environmental integrity. This research utilized first-principles estimations for examining the adhesion and electronic characteristics of hydroxyurea (HU) on both pristine and Si-decorated innovative two-dimensional boron nitride allotrope, known as Irida analogous (Ir-BNNS). Analyzing the adsorption energy revealed that the HU molecule has a significant interaction (E_ad = −1.27 eV) with the Si@Ir-BNNS, whereas it has weak interaction P-Ir-BN. Moreover, the analysis of the electron density distributions was conducted to investigate the microcosmic interaction mechanism between HU and Ir-BNNS. The Si@Ir-BNNS was highly sensitive to HU due to the observable alterations in the electrical conductance and magnetism. At ambient temperature, the Si@Ir-BNNS had a recovery time of 5.96 ms towards HU molecules. The DFT estimations can be conducive to exploring the applications of Si@Ir-BNNS in effectively sensing HU.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108958"},"PeriodicalIF":2.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143065951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Leveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection","authors":"Sukriti Singh ,&nbsp;Jyotsna Agarwal ,&nbsp;Anupam Das ,&nbsp;Mala Trivedi ,&nbsp;Kshatresh D. Dubey ,&nbsp;K.V. Athish Pranav ,&nbsp;Manish Dwivedi","doi":"10.1016/j.jmgm.2025.108956","DOIUrl":"10.1016/j.jmgm.2025.108956","url":null,"abstract":"<div><div>The <em>Acinetobacter baumannii</em> is a member of the \"ESKAPE\" bacteria responsible for many serious multidrug-resistant (MDR) illnesses. This bacteria swiftly adapts to environmental cues leading to the emergence of multidrug-resistant variants, particularly in hospital/medical settings. In this work, we have demonstrated the outer membrane protein 33-36 (Omp33-36) porin as a potential therapeutic target in <em>A. baumannii</em> and the regulatory potential of phytocompounds using an <em>in-silico</em> drug screening approach. Omp33-36 protein receptor was retrieved from the protein data bank and characterized as a receptor protein. The possible compounds (ligands) from three plants namely <em>Andrographis paniculata, Cascabela thevetia</em>, and <em>Prosopis cineraria</em>, were evaluated for their potential against bacterial infections based on prior investigations and selected for further analysis. Initially, seventy potential phytocompounds were identified and retrieved from IMPPAT database, followed by Physio-chemical characterizations and toxicity assessment using swissADME and ProTox server respectively. 15 compounds have shown significant drug-likeliness and were implemented for their interaction analysis with Omp33-36 using Autodock Vina. The docking study presented seven compounds with the best binding affinities, ranging from −7.2 kcal/mol to −7.9 kcal/mol and further, based on the potential of these compounds, 4 phytocompounds were introduced for molecular dynamic simulation for 200ns. During MD simulation, compounds Prosogerin, Quercitin and Tamarixetin have shown a substantial affinity for the Omp33-36 protein and binding energy ranging from −18 to −33 kcal/mol. Overall, the analysis depicted the two compounds, Quercitin and Tamarixetin, with the most consistent interactions and indicated promise as drug leads in regulating <em>A. baumannii</em> infection. However, <em>in-vitro</em> and <em>in-vivo</em> experimental validation are required to propose the selected phytomolecules as a therapeutic lead against <em>A. baumannii</em>.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108956"},"PeriodicalIF":2.7,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143038733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational modeling of the anti-inflammatory complexes of IL37","authors":"Inci Sardag ,&nbsp;Zeynep Sevval Duvenci ,&nbsp;Serkan Belkaya ,&nbsp;Emel Timucin","doi":"10.1016/j.jmgm.2025.108952","DOIUrl":"10.1016/j.jmgm.2025.108952","url":null,"abstract":"<div><div>Interleukin (IL) 37 is an anti-inflammatory cytokine belonging to the IL1 protein family. Owing to its pivotal role in modulating immune responses, elucidating the IL37 complex structures holds substantial therapeutic promise for various autoimmune disorders and cancers. However, none of the structures of IL37 complexes have been experimentally characterized. This computational study aims to address this gap through molecular modeling and classical molecular dynamics simulations. We modeled all protein–protein complexes of IL37 using a range of methods from homology modeling to AlphaFold2 multimer predictions. Models that successfully recapitulated experimental features underwent further analysis through molecular dynamics simulations. As positive controls, binary and ternary complexes of IL18 from PDB were included for comparison. Several key findings emerged from the comparative analysis of IL37 and IL18 complexes. IL37 complexes exhibited higher mobility than the IL18 complexes. Simulations of the IL37-IL18R<span><math><mi>α</mi></math></span> complex revealed altered receptor conformations capable of accommodating a dimeric IL37, with the N-terminal loop of IL37 contributing significantly to complex mobility. Additionally, the glycosyl chain on N297 of IL18R<span><math><mi>α</mi></math></span>, which contours one edge of the cytokine binding surface, acted as a steric block against the N-terminal loop of IL37. Further, investigations into interactions between IL37 and IL18BP suggested that a binding mode homologous to IL18 was unstable for IL37, indicating an alternative binding mechanism. Altogether, this study accesses to the structure and dynamics of IL37 complexes, revealing the structural underpinnings of the IL37’s modulatory effect on the IL18 signaling pathway.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108952"},"PeriodicalIF":2.7,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143039620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational insights into the redox properties and electronic structures of [Tc=O]3+ complexes: Implications for 99mTc-radiopharmaceuticals","authors":"M. Perić,&nbsp;Z. Milanović,&nbsp;M. Mirković,&nbsp;M. Radović,&nbsp;A. Vukadinović","doi":"10.1016/j.jmgm.2025.108955","DOIUrl":"10.1016/j.jmgm.2025.108955","url":null,"abstract":"<div><div>Technetium-99m plays a pivotal role in nuclear medicine, offering unique IMAGING capabilities due to its favorable physical and chemical properties. This study investigates the redox behavior and electronic structures of three representative Tc(V) oxo complexes, [TcO(HMPAO)], [TcO(Bicisate)], and [TcO(DMSA)₂]^-, using computational techniques. Employing relativistic density functional theory with the Zero-Order Regular Approximation (ZORA), we analyze singlet-triplet energy gaps, Gibbs free energy changes, and redox potentials in neutral and acidic environments. The results highlight the significant influence of co-ligands on the electronic stabilization of complexes and their tendencies toward reduction and protonation. The findings also elucidate the role of Jahn-Teller distortions in shaping the redox properties of the studied complexes. Redox potential trends indicate enhanced reducibility in complexes with sulfur-based ligands, impacting their clinical utility. This study provides valuable insights into the design and optimization of technetium-based radiopharmaceuticals, emphasizing their stability and behavior under physiological conditions.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108955"},"PeriodicalIF":2.7,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143039618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On topological characterizations and computational analysis of benzenoid networks for drug discovery and development","authors":"Pradeepa A ,&nbsp;Arathi P","doi":"10.1016/j.jmgm.2025.108957","DOIUrl":"10.1016/j.jmgm.2025.108957","url":null,"abstract":"<div><div>Topological indices are numerical invariants that provide key insights into the structural properties of molecular graphs and are crucial in predicting physio-chemical and biological activities. This paper applies established computational methodologies for analyzing benzenoid networks and their application to polycyclic aromatic hydrocarbons (PAHs) through degree-based topological indices computed via M-polynomial and NM-polynomial approaches. By examining tessellations, including linear chain, hexagonal, rhomboidal, and triangular configurations alongside their line graphs, this work highlights the influence of molecular topology on biological activity. Notably, the line graph of hexagonal tessellations resembling Kagome structures exhibits the highest potential bioactivity, revealing additional connectivity patterns that offer a structured framework for early-stage drug discovery and potentially enhance the understanding of molecular interactions. These findings underscore the value of topological indices in identifying key structural features, reducing attrition rates in drug development, and improving screening technologies, contributing to efficient drug design.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108957"},"PeriodicalIF":2.7,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143029039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computer-aided drug design approaches for the identification of potent inhibitors targeting elongation factor G of Mycobacterium tuberculosis","authors":"Mushtaq Ahmad Wani,&nbsp;Aritra Banerjee,&nbsp;Prabha Garg","doi":"10.1016/j.jmgm.2025.108954","DOIUrl":"10.1016/j.jmgm.2025.108954","url":null,"abstract":"<div><div>Elongation factor G (EF-G) is essential for protein synthesis in <em>Mycobacterium tuberculosis</em> (Mtb), positioning it as a promising target for anti-tubercular drug development. This study employs Structure-Based Drug Design (SBDD) to identify potential small molecule inhibitors that specifically target EF-G. Initially, binding hotspots on EF-G were pinpointed, and the binding modes of various compounds were analyzed. Through protein-protein interaction studies, several promising candidates were validated. Virtual screening and molecular docking techniques were utilized to evaluate the binding affinities and interactions of 20 candidate molecules with Mtb EF-G. Additionally, toxicity profiles of these compounds were assessed using predictive models, which indicated non-carcinogenic properties. To further refine the selection process, Support Vector Machine (SVM) and Random Forest models were applied to predict cell wall permeability. Notably, Asinex (8853) and Asinex (102619) emerged as top candidates, boasting high probability scores for effective permeability. Molecular docking and molecular dynamics (MD) simulations revealed that Asinex (8853), Asinex (102619), and Otava (79226) exhibited strong binding affinities and favorable conformations within the active site of Mtb EF-G. These findings suggest that these compounds have significant potential as inhibitors, warranting further investigation into their efficacy as novel anti-tubercular agents. Overall, this study emphasizes the value of Structure-Based Drug Design in identifying promising therapeutic candidates against tuberculosis by targeting essential bacterial factors like EF-G.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108954"},"PeriodicalIF":2.7,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143039622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction","authors":"L.S. Elbakyan ,&nbsp;D.B. Hayrapetyan ,&nbsp;P.A. Mantashyan","doi":"10.1016/j.jmgm.2025.108953","DOIUrl":"10.1016/j.jmgm.2025.108953","url":null,"abstract":"<div><div>Liquid crystals (LC) are widely used in various optical devices due to their birefringence, dielectric anisotropy, and responsive behavior to external fields. Enhancing the properties of existing LCs through doping with nanoparticles, including semiconductor quantum dots, offers a promising route for improving their performance. Among various nanoparticles, QDs stand out for their high charge mobility, sensitivity in the near-infrared spectral region, and cost-effectiveness. These attributes make them ideal candidates for integration with LCs. While liquid crystalline behavior arises from the collective ordering of molecules, the microscopic interactions between QDs and LC molecules remain an intriguing area of study to understand the underlying quantum-level mechanisms.</div><div>In this study, we employ Density Functional Theory to investigate the interaction between GaAs quantum dot and a 5CB molecule. The 5CB molecule and Ga atoms were brought together gradually, and the corresponding changes in interaction energy and electron density distributions were calculated. The energy profiles reveal a clear distance-dependent interaction, with a minimum observed at 2.1 Å, indicating the formation of stable complexes. While the BVP86 functional slightly overestimated the interaction energy, the B3LYP functional produced more accurate results, confirming the feasibility of stable quantum dot – 5CB molecule complexes.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108953"},"PeriodicalIF":2.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143006902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Glipizide inhibits the glycation of alpha-crystallin: A combined in vitro and in silico approach in retinopathy management","authors":"Ting Li ,&nbsp;Bo Ma ,&nbsp;Li Zhang ,&nbsp;Mingli Wang","doi":"10.1016/j.jmgm.2025.108950","DOIUrl":"10.1016/j.jmgm.2025.108950","url":null,"abstract":"<div><div>In human eye, structural proteins, known as crystallins, play a crucial role in maintaining the eye's refractive index. These crystallins constitute majority of the total soluble proteins found in the eye lens. Among them, α-crystallins (α-CR) is one of the major components. Under hyperglycaemic conditions, crystallins become susceptible to glycation that ultimately leads to advanced glycation endproducts (AGEs) formation. Glipizide is a well-known oral medication used in controlling levels of blood sugar, this drug stimulates the insulin release from pancreas. However, this drug has not been thoroughly investigated for its impact on α-CR glycation. In this study, we explored glipizide's protective role against glucose-induced α-CR glycation. Remarkably, glipizide effectively inhibited the formation of early glycation products, ultimately reducing AGEs formation. Additionally, glipizide provides protection against modifications of free lysine residues and lowered the carbonyl content. To gain deeper insights into mechanism of inhibition, we turn to binding studies and bioinformatics. Glipizide formed stable complex with α-CR with values of Gibbs energy ranging from −5.848 to −6.695 kcal/mol. Molecular docking revealed the binding energy as −6.5 kcal/mol and lysine residues emerged as a prominent among the key interacting residues. Notably, glipizide appears to mask lysine residues, thereby contributing to the inhibition of α-CR glycation. Furthermore, analysis of molecular simulation data reinforces the stability of this complex. Consequently, the stable α-CR-glipizide complex may prevent glucose from binding to α-CR. Overall, glipizide holds promise as a preventive measure against glycation of eye lens proteins, potentially benefiting in diabetic retinopathy.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108950"},"PeriodicalIF":2.7,"publicationDate":"2025-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142983837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Borophene based quasi planar nanocluster for ethanol, isobutanol, and acetone sensing: A first principle study","authors":"Nima Ajalli ,&nbsp;Forough Rezaie ,&nbsp;Saeedeh Kamalinahad ,&nbsp;Jafar Azamat","doi":"10.1016/j.jmgm.2025.108951","DOIUrl":"10.1016/j.jmgm.2025.108951","url":null,"abstract":"<div><div>In this study, the need for efficient detection of volatile organic compounds (VOCs) in environmental monitoring, industrial safety, is addressed by investigating borophene-based B36 nanoclusters as gas sensors. Density functional theory (DFT) calculations were employed to examine the adsorption behavior of ethanol, isobutanol, and acetone on B₃₆ surfaces, with a focus on vibrational modes, reactivity, and adsorption energies. It was found that acetone exhibits the strongest interaction with pristine B₃₆, indicating its potential for robust sensing applications. To further enhance sensor performance, the effects of doping B₃₆ with nickel (Ni) and iron (Fe) atoms were explored. The electronic structure was significantly modified in Fe@B₃₆, showing strong chemisorption properties, while Ni@B₃₆ showed less impact, serving as a counterexample. Additionally, conductivity, recovery time, and global reactivity parameters were analyzed, providing insights into the sensor's functionality. It is suggested that B₃₆ nanoclusters, particularly Fe-doped systems, offer promising prospects for future gas sensor development and VOC detection.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108951"},"PeriodicalIF":2.7,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142983835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}