Journal of molecular graphics & modelling最新文献_第4页

Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases 揭示Pt掺杂对石墨烯基三元（硼）x-（氮）y-（碳）z （x=y=1, z=2）单层NO2和SO2气体检测传感器行为的影响

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-16 DOI: 10.1016/j.jmgm.2025.109080

Mustafa Habeeb Chyad , Abdulrahman T. Ahmed , Shoira Formanova , Jayanti Makasana , M.M. Rekha , Aman Shankhyan , T. Anand , Kamal Kant Joshi , Mustafa Shakir , Ahmed M. Naglah

{"title":"Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases","authors":"Mustafa Habeeb Chyad , Abdulrahman T. Ahmed , Shoira Formanova , Jayanti Makasana , M.M. Rekha , Aman Shankhyan , T. Anand , Kamal Kant Joshi , Mustafa Shakir , Ahmed M. Naglah","doi":"10.1016/j.jmgm.2025.109080","DOIUrl":"10.1016/j.jmgm.2025.109080","url":null,"abstract":"<div><div>Fabricating efficient sensors for detecting various gasses is one of the major challenges in environmental monitoring and safety. There has been extensive research in recent years into the applications of 2D nanomaterials as gas sensors thanks to their great surface-to-volume ratio as well as adjustable electronic characteristics. The current study, by employing DFT, aimed at examining the sensing capability of graphene-based ternary (Boron)<sub>x</sub>-(Nitrogen)<sub>y</sub>-(Carbon)<sub>z</sub> for (x = y = 1, z = 2) (BNC<sub>2</sub>) in detecting gasses, with a particular emphasis on the adhesion of H<sub>2</sub>, H<sub>2</sub>S, NO<sub>2</sub>, and SO<sub>2</sub> onto both bare and platinum-doped BNC<sub>2</sub> (Pt@BNC<sub>2</sub>). The findings indicated that the Pt atom exhibited a strong binding affinity to the BNC<sub>2</sub>, albeit with a slight protrusion from the plane. The Pt@ BNC<sub>2</sub> demonstrated the most robust interaction with gasses, especially NO<sub>2</sub> and SO<sub>2</sub>. The charge transport analysis revealed that the majority of gasses functioned as acceptors of charges, with NO<sub>2</sub> and SO<sub>2</sub> displaying considerable electron acquisition from the Pt@BNC<sub>2</sub>. Furthermore, recovery time analyses indicated that doping the Pt atom significantly improved the capability of Pt@BNC<sub>2</sub> in sensing gasses in comparison to the bare BNC<sub>2</sub>, particularly in detecting NO<sub>2</sub> and SO<sub>2</sub>. The current study highlighted the adaptability of Pt@BNC<sub>2</sub> in both sensing and capturing gasses, being conducive to fabricating sophisticated sensing devices and preserving the environment.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109080"},"PeriodicalIF":2.7,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134700","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}

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Exploring the capability of tetra-penta-octagonal (TPO) graphene as anode material for sodium storage via DFT and AIMD calculations 通过离散傅里叶变换（DFT）和AIMD计算，探索了四五八边形（TPO）石墨烯作为钠存储负极材料的性能

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-14 DOI: 10.1016/j.jmgm.2025.109077

Nafis Ahmad , Anjan Kumar , Munther Kadheem , Prakash Kanjariya , Asha Rajiv , Aditya Kashyap , Helen Merina Albert , Mehul Manu

{"title":"Exploring the capability of tetra-penta-octagonal (TPO) graphene as anode material for sodium storage via DFT and AIMD calculations","authors":"Nafis Ahmad , Anjan Kumar , Munther Kadheem , Prakash Kanjariya , Asha Rajiv , Aditya Kashyap , Helen Merina Albert , Mehul Manu","doi":"10.1016/j.jmgm.2025.109077","DOIUrl":"10.1016/j.jmgm.2025.109077","url":null,"abstract":"<div><div>Batterie energy storage systems (BESSs) have a critical role in today's human society. Sodium-ion batteries (SIBs) have been introduced as potential BESSs for human demands. Herein, we probed the sodium storage characteristics of tetra-penta-octagonal (TPO) graphene for SIBs using DFT and Ab Initio Molecular Dynamics (AIMD) methods. The projected density of states (PDOS) profiles indicate a non-covalent interaction between sodium and host that is critical for reversible adsorption of sodium. Climbing image (CI-NEB) calculation reveals a low diffusion energy barrier of 0.037–0.058 eV, suggesting efficient sodium ion mobility for fast charge technology. Theoretical calculations predict a high capacity of 781 mAh/gr which is higher than many other 2D materials. An average open-circuit voltage (OCV) of 0.98 V shows that this structure works within the appropriate operating voltage range of SIBs. AIMD calculations illustrated that the fully adsorbed structure remains stable at 300 K.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109077"},"PeriodicalIF":2.7,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072359","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}

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Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics 通过机器学习- dft计算辅助光伏逆向工程，为高极性表面积的三苯胺聚合物生成了广阔的化学空间

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-14 DOI: 10.1016/j.jmgm.2025.109078

Abrar U. Hassan , Mamduh J. Aljaafreh

{"title":"Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics","authors":"Abrar U. Hassan , Mamduh J. Aljaafreh","doi":"10.1016/j.jmgm.2025.109078","DOIUrl":"10.1016/j.jmgm.2025.109078","url":null,"abstract":"<div><div>The total polar surface area (TPSA) is a crucial parameter in photovoltaic (PV) materials, as it directly influences their solubility, processability, and device performance. This study leverages machine learning-assisted reverse engineering to generate a vast chemical space of high polar surface area triphenylamine (TPA) polymers for PV applications. By applying co-gradient boosted (xGBoost) and Random Forest algorithms to a dataset of 543 triphenylamine-based chromophores, high accuracy (R2 = 0.93–0.96) is achieved in predicting the TPSA of these chromophores. Feature importance analysis using the Shapley Additive eXplanation (SHAP) values reveals that the number of nitro groups (NOCount) has the highest impact on model performance. The generated model is rigorously evaluated using K-fold cross-validation and out-of-bag evaluation. 1000 new polymers are then generated with predicted TPSA values, including some with exceptionally high TPSA of up to 182. Further analysis of the charge transfer patterns in selected polymers shows that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are oriented in opposite directions, indicating a high potential for these materials in PV devices. The predicted PV performance of these polymers exhibits promising characteristics, with values of 54–79 % for the light-harvesting efficiency (LHIE), 1.63–1.68 V for the open-circuit voltage (V<sub>oc</sub>), 0.54–0.92 for the fill factor (FF), and 21.99–32.43 mA/cm<sup>2</sup> for the short-circuit current density (J<sub>sc</sub>).</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109078"},"PeriodicalIF":2.7,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089019","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}

引用次数: 0

In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease 帕金森病α-突触核蛋白肽抑制剂的筛选

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-13 DOI: 10.1016/j.jmgm.2025.109079

Gulsah Gul

{"title":"In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease","authors":"Gulsah Gul","doi":"10.1016/j.jmgm.2025.109079","DOIUrl":"10.1016/j.jmgm.2025.109079","url":null,"abstract":"<div><div>Parkinson's disease affects cognitive, motor, and autonomic functions due to nervous system degeneration. Though no cure exists, medications and therapies can help alleviate symptoms, but their effectiveness diminishes as the disease progresses, ultimately increasing the need for alternative treatments. α-Synuclein has long been one of the main targets in addressing Parkinson's through drug design studies, but no drugs are yet approved against α-Synuclein aggregation. Therefore, this study aims to develop potential inhibitors of fibrillization by screening thousands of peptides in terms of their binding abilities via Molecular Docking and Molecular Dynamics simulations. Our results show that peptides with Lysine and Arginine at terminal groups result in higher binding affinities to the C-terminal domain. Among the heptapeptides examined, RWRRKRL shows the highest binding free energy to the protein while KKRHKWR exhibits superior stabilizing effect, interacting with both N- and C-terminal regions of α-Synuclein. The inhibitory potential of peptides on the fibrillar structure of protein varies with concentration, and RWRRKRL at 1:3 protein-peptide monomer ratio shows promise as an inhibitor by reducing the internal H-bonds of the protein and increasing RMSD values. These results reveal that short-chain peptides can be designed against α-Synuclein oligomerization offering a potential therapeutic approach for preventing Parkinson's.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109079"},"PeriodicalIF":2.7,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069055","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}

引用次数: 0

Harnessing computational tools for drug discovery: An integrated computational approach to identify potential BACE-1 inhibitors 利用计算工具进行药物发现：一种综合计算方法来识别潜在的BACE-1抑制剂

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-10 DOI: 10.1016/j.jmgm.2025.109076

Usman Shareef , Muhammad Kazim Zargaham , Ahsan Ibrahim , Aisha Altaf , Rohail Bhatti

{"title":"Harnessing computational tools for drug discovery: An integrated computational approach to identify potential BACE-1 inhibitors","authors":"Usman Shareef , Muhammad Kazim Zargaham , Ahsan Ibrahim , Aisha Altaf , Rohail Bhatti","doi":"10.1016/j.jmgm.2025.109076","DOIUrl":"10.1016/j.jmgm.2025.109076","url":null,"abstract":"<div><div>The hallmark of Alzheimer's disease (AD), a progressive neurodegenerative condition, is the buildup of amyloid-beta (Aβ) plaque, which is mainly caused by β-secretase 1 (BACE-1) activity. BACE-1 inhibition is a potentially effective treatment strategy to lower the progression of AD. In order to find possible BACE-1 inhibitors using a drug repurposing technique, this study uses an integrated computational approach that includes pharmacophore modelling, virtual screening, molecular docking, MM-GBSA, molecular dynamics (MD) simulations, in-silico ADMET profiling, and PBPK modelling. A pharmacophore model, was created with known BACE-1 inhibitors to enable virtual screening of both novel and FDA-approved chemical libraries. Top candidates with good free energy scores and strong binding affinities were found using molecular docking and MM-GBSA calculations. The stability of shortlisted Hits inside the BACE-1 active site was further validated using MD simulations, which showed that some of the important interactions were maintained across a period of 50ns. ADMET and PBPK studies predicted favorable pharmacokinetic and safety profiles for the shortlisted hits, particularly for B2 and B9. These findings identify potential candidates for future experimental validation, offering an inexpensive approach for identification of compounds as potential BACE-1 inhibitors.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109076"},"PeriodicalIF":2.7,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947067","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}

引用次数: 0

Supervised machine learning and molecular docking modeling to identify potential Anti-Parkinson's agents 有监督的机器学习和分子对接模型来识别潜在的抗帕金森药物

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-09 DOI: 10.1016/j.jmgm.2025.109073

Adib Ghaleb , Adnane Aouidate , Mohammed Aarjane , Hafid Anane

引用次数: 0

Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding 阐明OASL-RNA相互作用：拱顶rna结合的结构和能量见解

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-08 DOI: 10.1016/j.jmgm.2025.109071

Erick Bahena-Culhuac , Rodolfo Daniel Avila-Avilés , José Manuel Hernández-Hernández , Rodolfo Gamaliel Avila-Bonilla

{"title":"Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding","authors":"Erick Bahena-Culhuac , Rodolfo Daniel Avila-Avilés , José Manuel Hernández-Hernández , Rodolfo Gamaliel Avila-Bonilla","doi":"10.1016/j.jmgm.2025.109071","DOIUrl":"10.1016/j.jmgm.2025.109071","url":null,"abstract":"<div><div>Oligoadenylate synthetase-like (OASL) proteins play an essential role in the innate immune response by detecting RNA molecules and modulating antiviral signalling pathways. This study investigated the structural and functional dynamics of OASL in its interaction with endogenous vault RNAs (vtRNAs) through computational analyses, including molecular docking and molecular dynamics simulations. Predicted 3D structures of vtRNAs revealed key interactions within the positively charged RNA-binding groove of OASL, involving residues such as Arg45, Lys63, and Arg196. Among the vtRNAs analysed, vtRNA 1-1 exhibited the highest binding affinity and stability, inducing conformational changes in OASL consistent with canonical activation mechanisms. In contrast, vtRNA 1–2 and 1–3 demonstrated moderate interactions, while vtRNA 2-1 had minimal impact on OASL conformation. Our results underscore the critical role of guanine- and cytosine-enriched regions in mediating binding stability and specificity, as corroborated by MM/GBSA calculations. The study highlights the molecular determinants of OASL-vtRNA interactions, offering structural insights into the mechanisms of nucleic acid recognition.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109071"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947068","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}

引用次数: 0

Investigation of the temperature effect on the properties of biological nanomembranes with different concentrations of cholesterol using molecular dynamics simulation 利用分子动力学模拟研究温度对不同浓度胆固醇生物纳米膜性能的影响

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-08 DOI: 10.1016/j.jmgm.2025.109074

Armin Jarahi Khameneh , Azadeh Kordzadeh , Abbas Rastgoo , Amin Hadi

{"title":"Investigation of the temperature effect on the properties of biological nanomembranes with different concentrations of cholesterol using molecular dynamics simulation","authors":"Armin Jarahi Khameneh , Azadeh Kordzadeh , Abbas Rastgoo , Amin Hadi","doi":"10.1016/j.jmgm.2025.109074","DOIUrl":"10.1016/j.jmgm.2025.109074","url":null,"abstract":"<div><div>The cell membrane is the outermost boundary of the cell, and its role is to protect the cell. Drugs must first pass through the membrane to enter the cell; therefore, investigating the properties of the bilayer membrane is of great importance and can provide important information regarding drug delivery processes. In this study, the effect of increasing temperature on the properties of bilayer membranes with 0 %, 10 %, 30 %, and 50 % cholesterol was investigated using molecular dynamics simulation. Moreover, the phase transition temperature of the lipid bilayer was selected based on the percentages of cholesterol. The results indicated that with increasing temperature, the membrane changed from gel phase to fluid phase. Moreover, a rise in temperature led to an increase in the area per lipid and a decrease in the order parameter, the reason for which was the increase in the kinetic energy of the molecules. The fluid phase membrane, which is at a higher temperature, had a higher diffusion coefficient than the gel phase membrane. The increase in the temperature caused the membrane with 0 % cholesterol to experience a 24 % decrease in the order parameter, while the structural properties of the membrane with 50 % cholesterol are almost constant with increasing temperature, indicating the rigidity of the membrane. With the increase in cholesterol concentration from 0 % to 50 %, the time for pore formation under the electric field increased from 0.26 ns to 8.46 ns. These results will be helpful in the development of drug delivery and therapeutic processes.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109074"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070523","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}

引用次数: 0

Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domain 半胱氨酸突变的分子动力学研究：对RET富含半胱氨酸区域钙离子亲和力和结构稳定性的影响

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-08 DOI: 10.1016/j.jmgm.2025.109072

Bithia. R, George Priya Doss C

{"title":"Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domain","authors":"Bithia. R, George Priya Doss C","doi":"10.1016/j.jmgm.2025.109072","DOIUrl":"10.1016/j.jmgm.2025.109072","url":null,"abstract":"<div><div>The RET receptor tyrosine kinase is essential for cell growth, differentiation, and survival. Its cysteine-rich domain (CRD) is crucial for ligand-induced dimerization, activation, and structural stability, significantly influenced by calcium ion coordination. Mutations in key cysteine residues can disrupt disulfide bonds, alter calcium binding, and destabilize the CRD, leading to oncogenic transformations. This study investigates the impact of cysteine mutations on calcium ion binding and the structural stability of the RET receptor's CRD. Using molecular dynamics simulations and free energy calculations, the research examines the structural effects of specific cysteine mutations (C565F, C581F, and C585S) in the CRD. The findings indicate that these mutations disrupt disulfide bonds, alter calcium binding, and destabilize the CRD. RMSD and RMSF analyses show that each mutant affects structural dynamics and flexibility differently. The C581F mutant exhibited the most significant effect, with average RMSD values of 0.21 nm compared to the wild-type (0.19 nm) and other mutants (C565F, 0.14 nm; C585S, 0.17 nm). Higher residue fluctuations were observed in C581F and C585S, particularly in the calcium-coordinating residues. Binding free energy analysis indicates reduced calcium-binding stability in the mutants, while weighted contact maps reveal altered residue interaction patterns and new contact formations. These results suggest that while global structural changes are minimal, cysteine mutations cause localized destabilization of calcium ion binding sites. The disruption of key disulfide bonds and reduced residue contacts likely contribute to decreased binding stability in the mutants, underscoring the importance of cysteine residues and calcium coordination in maintaining the integrity of the RET-CRD.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109072"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168063","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}

引用次数: 0

A DFT study of physical properties of the new Cr2S2BrCl material 新型Cr2S2BrCl材料物理性能的DFT研究

IF 2.7 4区生物学

Journal of molecular graphics & modelling Pub Date : 2025-05-08 DOI: 10.1016/j.jmgm.2025.109075

S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara

{"title":"A DFT study of physical properties of the new Cr2S2BrCl material","authors":"S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara","doi":"10.1016/j.jmgm.2025.109075","DOIUrl":"10.1016/j.jmgm.2025.109075","url":null,"abstract":"<div><div>Using first-principles calculations, this study comprehensively investigates the structural, magnetic, electronic, optical, and thermodynamic properties of the newly material Cr<sub>2</sub>S<sub>2</sub>BrCl compound. The crystal structure was optimized, and the exchange-correlation interactions were modeled using the GGA + SOC + U approximation to capture the material's electronic structure accurately. Our magnetic analysis reveals significant spin polarization, with Cr atoms contributing dominantly to the overall magnetic moment, further supported by computed partial and total magnetic moments. The electronic density of states (DOS) and band structure calculations show that Cr<sub>2</sub>S<sub>2</sub>BrCl possesses a spin-dependent band gap. The optical properties, including the dielectric function and absorption coefficient, were evaluated, demonstrating strong absorption in the visible range, making this compound a candidate for optoelectronic devices. Additionally, thermoelectric properties, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, figure of merit, electronic specific heat, and Pauli magnetic susceptibility, were evaluated.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109075"},"PeriodicalIF":2.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937800","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}

引用次数: 0