Journal of molecular graphics & modelling最新文献

{"title":"Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)","authors":"Emanuelly Karla Araújo Padilha ,&nbsp;Júlio Cosme Santos da Silva ,&nbsp;Edeildo Ferreira da Silva-Júnior","doi":"10.1016/j.jmgm.2025.109129","DOIUrl":"10.1016/j.jmgm.2025.109129","url":null,"abstract":"<div><div>– Chikungunya virus (CHIKV) poses a significant global health threat due to its association with debilitating arthritis and the limited therapeutic options available. Non-structural protein 2 (nsP2) is a multifunctional enzyme and cysteine protease that plays a critical role in viral replication, making it an attractive target for antiviral strategies. This study investigates the water-mediated catalytic activation mechanism of nsP2, with a particular emphasis on its catalytic role. Using density functional theory (DFT) calculations, our findings reveal that the water-mediated reaction significantly lowers the activation energy barrier. These insights provide a deeper understanding of the catalytic dynamics of nsP2, laying the groundwork for the design of inhibitors targeting this enzyme.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109129"},"PeriodicalIF":3.0,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738661","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 Li cluster–based gas sensors","authors":"Mohsen Doust Mohammadi ,&nbsp;Poonam Parkar ,&nbsp;Ajay Chaudhari","doi":"10.1016/j.jmgm.2025.109128","DOIUrl":"10.1016/j.jmgm.2025.109128","url":null,"abstract":"<div><div>Lithium clusters have emerged as promising candidates for gas sensing applications due to their tunable electronic properties and high reactivity. In this study, we systematically investigate the adsorption behaviour of CO, CO₂, CS₂, SO₂, NO, NO₂ H₂S, and NH₃ on Li clusters using Density Functional Theory (DFT). Structural and electronic analysis reveals that increasing cluster size enhances stability through stronger metallic bonding, while odd–numbered clusters exhibit spin polarization, influencing their chemical activity. Adsorption energy calculations confirm that CO, CO₂, H₂S, and NH₃ interact within the optimal energy range (0.2–0.7 eV), ensuring reversible and selective sensing. Sensitivity analysis identifies NH₃ and H₂S as the most detectable gases due to their strong charge redistribution effects. Dipole moment variations correlate with adsorption strength, further reinforcing the role of electrostatic interactions in gas detection. Density of States (DOS) and Reduced Density Gradient (RDG) analyses highlight significant electronic modifications upon gas adsorption, confirming charge transfer and interaction mechanisms. Li clusters demonstrate best performance in selectivity, adsorption energy, and recovery time for CO, CO₂, H₂S, and NH₃, making them highly promising candidates for gas sensing applications. However, competitive adsorption from H₂O, O₂, and O₂ in humid or oxygen–rich environments present challenges for real–world applications. These findings provide key insights into the gas sensing capabilities of Li clusters and pave the way for their optimization in practical sensor development.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109128"},"PeriodicalIF":2.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704526","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":"Zwitterionic polymers as high-performance corrosion inhibitors: Ab-Initio quantum insights and experimental validation for iron-containing surfaces","authors":"Rodolfo Cisneros-Dévora,&nbsp;Enrique Soto-Castruita,&nbsp;Ricardo Cerón-Camacho,&nbsp;Jorge-Francisco Ramírez-Pérez,&nbsp;Eduardo Buenrostro-González,&nbsp;Mirna Pons-Jiménez,&nbsp;Fermín Rosales-Arias,&nbsp;Luis-Manuel Quej-Ake,&nbsp;José-Manuel Martínez-Magadán,&nbsp;G. Mabel Acosta-Garate,&nbsp;Raúl Oviedo-Roa,&nbsp;Luis-S. Zamudio-Rivera","doi":"10.1016/j.jmgm.2025.109127","DOIUrl":"10.1016/j.jmgm.2025.109127","url":null,"abstract":"<div><div>A polymeric-zwitterionic corrosion inhibitor (<strong>PZCI</strong>) to reduce the corrosion rate of pristine or initially degraded iron surfaces exposed to an HCl acidic aqueous medium is proposed, and its performance was both quantum-theoretically and experimentally investigated. The adsorption of HCl on iron-containing surfaces such as pyrite, hematite, siderite and pure iron was studied through Density Functional Theory (DFT) and compared with that of <strong>PZCI</strong>. DFT predicts that the quaternary-amine and carboxylate functional groups of <strong>PZCI</strong> prevent HCl from reaching the surfaces by capturing it beforehand. Likewise, the <strong>PZCI</strong>'s carboxylate oxygens bind to the degraded surfaces' exposed Fe atoms, completing the octahedral chalcogen coordination of the latter and shielding them through repulsion of approaching chlorine anions. The <strong>PZCI</strong> surface adsorption is moreover strengthened because the alkyl tail's carbon double bonds C=C are also linked by surface Fe atoms. Consequently, it is predicted that <strong>PZCI</strong> must efficiently protect surfaces at initial degradation stages against subsequent corrosion. This prediction was experimentally verified on a steel coupon immersed in HCl aqueous solutions with and without lab-synthesized <strong>PZCI</strong>, and it was found that the corrosion rate was reduced when <strong>PZCI</strong> was used.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109127"},"PeriodicalIF":2.7,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144704525","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":"Novel two variable-QSPR analysis for authentication and typification of vegetable oils","authors":"Pablo R. Duchowicz ,&nbsp;Mariano G. Mandelbaum ,&nbsp;Arturo A. Vitale ,&nbsp;Alicia B. Pomilio","doi":"10.1016/j.jmgm.2025.109126","DOIUrl":"10.1016/j.jmgm.2025.109126","url":null,"abstract":"<div><div>In the ongoing research studies on the prediction of complex chemical mixtures, the present work typifies various vegetable oils containing fatty acids in given proportions and extracted from different plant sources. This is important in the study of the properties conferred on foods, both from an organoleptic and nutritional point of view. Therefore, the ratio between the values of the saponification and iodine indices is used for the first time to carry out a Quantitative Structure-Property Relationship (QSPR) study, both parameters being the most important for characterizing oils and fats from different sources. QSPRs were formulated in 144 vegetable oils, composed of 1–8 fatty acid components. A set of 25,118 mixture descriptors was calculated as linear combinations of the non-conformational descriptors of the fatty acid components and their weight percent compositions. This approach is useful for discerning natural oils, and the Replacement Method variable subset selection technique is applied afterwards to select the best mixture descriptors in the predictive model. Finally, different vegetable oils with known composition, but unknown experimental saponification and iodine indices data, were predicted, and were successfully classified using the established QSPR. This two-variable QSPR analysis can be extended to fats and other types of oils, such as fish oils. It also serves as a background and database for other methodologies.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109126"},"PeriodicalIF":2.7,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632013","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":"Oxygen reduction reaction catalyzed by C2N nanosheet doped with a phosphorous atom: Insights from DFT calculations","authors":"Mina Shahdust ,&nbsp;Mehdi D. Esrafili ,&nbsp;Morteza Vahedpour","doi":"10.1016/j.jmgm.2025.109125","DOIUrl":"10.1016/j.jmgm.2025.109125","url":null,"abstract":"<div><div>Oxygen reduction reaction (ORR) is among the most key processes in energy conversion and storage devices like fuel cells (FCs) and batteries. Nevertheless, the slow kinetics of the ORR at the cathode electrode remains as an important challenge. In the present study, phosphorus (P)-doped C₂N monolayer is proposed as an effective and platinum-free electrocatalyst for the ORR in an acidic medium using first-principles calculations. The computed adsorption energies and charge transfers indicate that the catalytic process occurs at the P atom. Different ORR mechanisms on the P-embedded C₂N are thoroughly investigated. It is found that the electrochemical reduction of O₂ proceeds via a direct four-electron mechanism on the P-modified C₂N. Also, the ORR process on this electrocatalyst can involve both hydrogenation and dissociation pathways to yield two water molecules. Results indicate that the rate-determining step for both pathways is the generation of the first H₂O molecule, requiring an activation energy of 1.12 (dissociation) and 1.21 eV (hydrogenation). The findings presented in this study might be important for the practical development of novel and low-priced metal-free electrocatalysts in FCs.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109125"},"PeriodicalIF":2.7,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144666051","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":"Unraveling the potential targeting activity of propolis against transcriptional regulator prfA from Listeria monocytogenes to combat listeriosis","authors":"Ramya Ravindhiran,&nbsp;Kavitha Dhandapani","doi":"10.1016/j.jmgm.2025.109123","DOIUrl":"10.1016/j.jmgm.2025.109123","url":null,"abstract":"<div><div><em>Listeria monocytogenes</em> is a causative agent for pernicious listeriosis outbreaks worldwide and it has attained more alertness due to the emergence of resistance and mortality rate. A transcriptional regulator (prfA) regulates all the virulence cascades in <em>L. monocytogenes</em> making it a unique and putative target for many drug molecules. Propolis, nature's hidden treasure, is a complex and heterogeneous mixture that contains many secondary metabolites of plant origin. Bees might produce some active compounds and harnessing their bioactive potential is a burgeoning interest to treat various illnesses. In this context, the present study focuses on evaluating the targeted action of the major bioactive compounds of propolis against the putative target (prfA) of <em>L. monocytogenes</em>. Among various propolis compounds, 75 ligands were selected and docked with the A chain of prfA. Initially, the pharmacokinetic properties of the ligands were evaluated using QikProp v_5.8 in the Schrodinger suite 2023_3. All the pharmacokinetic parameters were satisfied with the selected propolis compounds and the docking score of the compounds obtained was in the range of −13.022 to −5.171 kcal/mol. The compounds with high negative docking scores, such as Ligand 70 (−13.022 kcal/mol) and Ligand 39 (−12.58 kcal/mol) were subjected to molecular dynamics simulation studies to determine their binding stability for a 100 ns simulation course using Desmond v_5.6 packages embedded in the Maestro software v_11.8, followed by the binding free energies of the ligand-receptor complexes were computed using prime MM/GBSA. All the parameters have envisaged the stability of the ligand molecules at the active site of prfA (target protein) to inhibit <em>L. monocytogenes</em> pathogenicity in the host. In sum, the compounds of propolis synergistically act against <em>L. monocytogenes</em> by actively inhibiting the activity of transcriptional regulators (prfA) to combat listeriosis outbreaks, thus ensuring food safety and public health.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109123"},"PeriodicalIF":2.7,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144611582","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":"Characterization of a novel thermostable α-amylase from Calothrix sp. using in silico approaches","authors":"Alenna Crystiene Lima Farias de Sousa,&nbsp;Larissa Queiroz dos Santos,&nbsp;Gabriel Albuquerque Xavier,&nbsp;Délia Cristina Figueira Aguiar,&nbsp;Andrei Santos Siqueira,&nbsp;Evonnildo Costa Gonçalves","doi":"10.1016/j.jmgm.2025.109124","DOIUrl":"10.1016/j.jmgm.2025.109124","url":null,"abstract":"<div><div>Cyanobacteria, photoautotrophic microorganisms found in diverse environments, are promising producers of bioactive compounds with industrial applications. Among these, α-Amylases hydrolyze α(1,4) glycosidic bonds in starch, generating fermentable monomers for bioprocesses. This study used computational approaches to identify and characterize potentially thermostable α-Amylases from cyanobacterial sequences from a public database. The protein Amy1 was identified and analyzed through structural modeling, sequence comparison, molecular dynamics simulations, and binding free energy calculations to assess protein-ligand interactions. Molecular dynamics at 27 °C and 50 °C were conducted to evaluate putative enzyme stability, guiding experimental validation of thermostability. These studies were carried out to ensure accuracy for experimental tests, which are important to confirm this thermostable characteristic. These findings highlight cyanobacterial alpha-amylase characteristics as viable alternatives to commercial equivalents and pave the way for future biotechnological applications and large-scale production.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109124"},"PeriodicalIF":2.7,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653580","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":"Tailoring the properties of Ti3C2 MXenes via transition metal doping for RRAM applications: Using ab-initio calculation","authors":"Tooba Aleem ,&nbsp;Muhammad Imran ,&nbsp;Fayyaz Hussain ,&nbsp;Ayesha Asma ,&nbsp;Aqsa Arooj ,&nbsp;Sarfraz Ahmad ,&nbsp;Ammar Mohamed Tighezza ,&nbsp;R.M.A. Khalil","doi":"10.1016/j.jmgm.2025.109118","DOIUrl":"10.1016/j.jmgm.2025.109118","url":null,"abstract":"<div><div>Experts consider MXene as a highly sophisticated material that can be utilized in creating effective optoelectronic gadgets due to its exceptional physical properties. Here, the theoretical aspects of the structural, phonon, thermodynamic stability, mechanical, electronic and optical properties of MXenes are computed, serving as a roadmap for scientists for developing high performance MXene based devices. The Plane Wave Augmented (PAW) method is employed within the VASP code framework to investigate the physical properties of pure MXene Ti₃C₂ and doped MXenes Ti₂XC₂, (X = Ni, Fe, Mn, and Co) yielding Ti₂NiC₂, Ti₂FeC₂, Ti₂MnC₂ and Ti₂CoC₂. The results of structural properties show that if the size of dopant atom is greater than Ti atom in Ti₃C₂, then lattice constant for that sample increases. The energy difference between spin polarized and non-spin polarized configurations, their binding energies and phonon properties are also calculated. According to the results of electronic properties, Ti₃C₂ and Ti₂NiC₂ show metallic nature while remaining samples show semiconducting behavior: Ti₂FeC₂ has bandgap of 0.21 eV, Ti₂MnC₂ has bandgap of 0.1eV and Ti₂CoC₂ shows bandgap of 0.23eV. The mechanical stability of pristine and doped MXenes is also tested using the Born Stability criteria. From Phonon symmetry points and Born stability criteria, it is evidenced that all the considered MXenes are mechanically stable. According to the results of optical properties, all MXene samples, particularly Ti₂NiC₂ has high absorption rate and low values of Loss function in the infrared region, thus appearing to be particularly appealing for optoelectronic applications, particularly RRAM devices.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109118"},"PeriodicalIF":2.7,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587842","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":"In silico-guided exploration of SIRT6 modulation: Discovery of new fragments hits inhibitors","authors":"Ignazio Sardo ,&nbsp;Giulia Culletta ,&nbsp;Ugo Perricone ,&nbsp;Maria De Rosa ,&nbsp;Maria Rita Gulotta ,&nbsp;Virginia Spanò ,&nbsp;Marilia Barreca ,&nbsp;Clemens Steegborn ,&nbsp;Michael Weyand ,&nbsp;Marco Tutone ,&nbsp;Maria Valeria Raimondi","doi":"10.1016/j.jmgm.2025.109122","DOIUrl":"10.1016/j.jmgm.2025.109122","url":null,"abstract":"<div><div>Sirtuin 6 (SIRT6) has recently gained significant attention due to its dual role in various cancers and its involvement in crucial biological processes such as DNA damage repair, telomere maintenance, and metabolic regulation. Despite this, selective modulation of SIRT6 remains challenging, particularly regarding developing potent inhibitors. This study involved a combination of computational approaches to gain insights into the molecular mechanism of action of SIRT6 and try to identify new potential inhibitors through a virtual screening of over 25,000 molecules. We examined the structural interactions of known SIRT6 modulators using docking, molecular dynamics simulations, and binding pose metadynamics. Due to the recent findings on the SIRT6 inhibition in cancer and inflammatory diseases, we focused our attention on the inhibitors. After a structural study of the target, a fragment virtual screening (VS) allowed us to select a set of promising compounds to validate <em>in vitro</em>. Compounds 9, 10, and 13 were the most suitable for a fragment-growth strategy, paving the way for the design and synthesis of new anticancer agents targeting SIRT6.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109122"},"PeriodicalIF":2.7,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597510","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":"Screening of Propolis compounds reveals potential inhibitors of rhinovirus 3C protease: A computational study","authors":"Hafs Essaadi ,&nbsp;Marouane Aherkou ,&nbsp;Mohammed Hakmi ,&nbsp;Ilham Kandoussi ,&nbsp;Rachid Eljaoudi ,&nbsp;Lahcen Belyamani ,&nbsp;Azeddine Ibrahimi ,&nbsp;Naima El Hafidi","doi":"10.1016/j.jmgm.2025.109121","DOIUrl":"10.1016/j.jmgm.2025.109121","url":null,"abstract":"<div><h3>Background and aim</h3><div>Rhinoviruses are major causes of respiratory infections and often aggravate conditions such as asthma. The protein 3C protease plays a crucial role as it blocks the virus replication. This study explores the potential of natural inhibitors, specifically Propolis compounds targeting the protein 3Cpro, which is a promising and less toxic alternative compared to the standard synthetic inhibitor, Rupintrivir.</div></div><div><h3>Experimental procedure</h3><div>A set of 60 propolis-derived molecules was selected and prepared for molecular docking simulations to evaluate their binding affinity to 3Cpro, then ligand-3Cpro protein interactions were visualized. A 200ns molecular dynamics (MD) simulation was conducted to assess the stability of the protein-ligand complexes, then the following MD parameters were analyzed: RMSD, RMSF, SASA, Rg, and hydrogen bonding. Binding free energies were further estimated using MM-PBSA, and per-residue energy decomposition was performed to identify key stabilizing interactions.</div></div><div><h3>Results</h3><div>The potential compounds Rutin and Retusapurpurin A displayed binding energies of −8.0 kcal/mol and −8.78 kcal/mol, respectively, outperforming the reference inhibitor Rupintrivir (−6.66 kcal/mol). MD simulations revealed that both ligands effectively stabilize 3Cpro, with RMSD scores of 1.02 ± 0.10 nm and 1,21 ± 0.22, respectively, and are also more stable in the pocket than Rupintrivir. These ligands also reduced RMSF, SASA, and Rg scores. MM-PBSA calculations showed more favorable binding energies for Rutin (−35.65 kcal/mol) and Retusapurpurin A (−31.59 kcal/mol) compared to Rupintrivir (−25.44 kcal/mol). Per-residue decomposition further revealed strong energetic contributions from catalytic site residues (His40, Glu71, and Cys147), especially in the Rutin complex.</div></div><div><h3>Conclusion</h3><div>The potential compounds Rutin and Retusapurpurin A are promising inhibitors targeting 3Cpro, exhibiting elevated potential efficacy compared to Rupintrivir. These results pave the way for the development of natural antivirals derived from Propolis and support its use as a dietary supplement for the treatment of rhinovirus infections. The chemical diversity of Propolis could limit the emergence of viral resistance. However, <em>in vitro</em> and <em>in vivo</em> experimental validation is required to confirm these observations.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109121"},"PeriodicalIF":2.7,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556925","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}