Journal of molecular graphics & modelling最新文献

{"title":"Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations","authors":"Kamal Ziadi,&nbsp;Abdellatif Aouragh,&nbsp;Abdelatif Messaoudi","doi":"10.1016/j.jmgm.2025.109113","DOIUrl":"10.1016/j.jmgm.2025.109113","url":null,"abstract":"<div><div>This study investigates the electronic structure and nonlinear optical (NLO) properties of DTP-based D-π-A-π-D compounds using DFT and TDDFT methods. The influence of electron-withdrawing acceptors on charge transfer and the NLO efficiency were analyzed at 1064 nm and 1907 nm. Key properties, including dipole moments, polarizability, first hyperpolarizability, hyperpolarizability density (βxx²²), and total density of states (TDOS), were examined. Regional contributions were quantified from volumetric electron density data after identifying key spatial distributions. 3D and 2D visualizations are presented, which were analyzed by Python-based tools KZ.py to detect the donor-acceptor interactions and resonance effects critical importance to improve the NLO performance.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109113"},"PeriodicalIF":2.7,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144321431","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":"Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine","authors":"Zeeshana Bibi ,&nbsp;Javed Iqbal ,&nbsp;Ali Raza Ayub ,&nbsp;Sehrish Gul ,&nbsp;Amna Ayub","doi":"10.1016/j.jmgm.2025.109112","DOIUrl":"10.1016/j.jmgm.2025.109112","url":null,"abstract":"<div><div>In the current research, thiophene bridged acceptor moieties are used to replace the acceptor group of the <strong>model molecule,</strong> resulting in six unique small donor molecules (labeled <strong>UAR, UA1, UA2, UA3, UA4, UA5, UA6</strong>). For our computational experiments, we have relied on the <strong>B3LYP/6</strong>–<strong>31G (d,p)</strong> model. The <strong>UA6</strong> had the largest <em>λ_max</em> because it contained nitrogen, sulfur, carbonyl, and cyano containing acceptor moiety. The electron mobility of <strong>UA1</strong> was the greatest and the hole mobility of <strong>UA4</strong> was the highest among the molecules studied. Due to its high energy highest occupied molecular energy level (HOMO) <strong>(-4.61 eV)</strong>, <strong>UA4</strong> displayed the lowest ionization potential IP <strong>(5.71 eV)</strong> of all the synthetic compounds we tested. It has been demonstrated that the thiophene bridge and the end-capped acceptor alteration are successful in allowing the development of photovoltaic materials with exceptionally attractive optoelectronic characteristics. Future viable organic solar cells are predicted to be made using all presently planned contributions from elite donors.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109112"},"PeriodicalIF":2.7,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330302","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":"Exploring novel insecticide candidates: Targeting Na+,K+ -ATPase in Drosophila melanogaster through computational and experimental approaches","authors":"Tingbo Wang ,&nbsp;Jing Miao ,&nbsp;Yihe Chang ,&nbsp;Xinyue Liang ,&nbsp;Fang Li ,&nbsp;Huizhe Lu","doi":"10.1016/j.jmgm.2025.109111","DOIUrl":"10.1016/j.jmgm.2025.109111","url":null,"abstract":"<div><div>Pest infestations have been posing a serious and persistent threat to agricultural production. Traditional insecticides are currently confronted with a multitude of problems. The discovery of novel insecticide targets and the screening of active molecules can offer an entirely new direction for surmounting the limitations of traditional insecticides and lay a solid foundation for the development of highly effective insecticides with distinctive mechanisms of action. In this study, the Na⁺,K⁺-ATPase of <em>Drosophila melanogaster</em> has been selected as the target. Its three-dimensional structure has been constructed via homology modeling, and the evaluation has indicated that its quality is reliable. Subsequently, techniques including virtual screening, molecular docking, and molecular dynamics simulation have been employed to screen compounds and investigate their mechanisms of action. The analysis of binding modes has demonstrated that hydrogen bonding and hydrophobic interactions have played a crucial role in the binding of ligands. Molecular dynamics simulations and calculations of binding free energies have shown that Compound 1 and Compound 2 have exhibited similar or even stronger affinities in comparison to known inhibitors. Residue decomposition free energy reveals the types of key amino acid residues involved in the interaction between these compounds and NKA. Preliminary bioactivity assays have verified the bioactivities of these compounds. Ouabain, Compound 1, Compound 2, and Compound 4 have shown significant delayed toxic effects, with Compound 4 having a more pronounced delayed effect. Our study has provided certain valuable ideas and insights for the development of new insecticide molecules targeting the Na⁺,K⁺-ATPase of <em>Drosophila melanogaster</em>.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109111"},"PeriodicalIF":2.7,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297309","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":"An effective statistical moment-based feature extraction technique to identify the phosphoglycerylation sites from protein sequences","authors":"Md. Sohrawordi ,&nbsp;Md. Ali Hossain ,&nbsp;Md. Al Mehedi Hasan","doi":"10.1016/j.jmgm.2025.109108","DOIUrl":"10.1016/j.jmgm.2025.109108","url":null,"abstract":"<div><div>A kind of covalent modification known as post-translational modification (PTM) happens following the biosynthesis process, which is important in cell biology research. A reversible PTM called Lysine phosphoglycerylation alters glycolytic enzyme activity and is linked to several disorders, including heart failure, arthritis, and nervous system deterioration. Identification of phosphoglycerylation has been improved using a variety of feature extraction approaches with machine learning technologies. However, it may still be improved by developing new and more powerful feature extraction algorithms and classification approaches. In this study, an efficient feature extraction technique named statistical moment of physicochemical properties (SMPP) is suggested using the statistical moment procedure and physicochemical characteristics of amino acids for generating numerical features from proteins. Next, a computational model is created with a support vector machine (SVM) to measure the predictive capability of SMPP in the identification of phosphoglycerylation sites. An overall average accuracy of 98.26 % on 10-fold cross-validation and 99.40 % on the independent test is acquired by SMPP features, which is better than that of the experimental results of currently available feature extraction techniques used for identifying the phosphoglycerylation sites. The web server, dataset, and source code for this research are openly obtainable at <span><span>https://shaikot.pythonanywhere.com/smfeature/</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109108"},"PeriodicalIF":2.7,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291299","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":"Predicting binding strength and dissociation kinetics of HIV-1 protease inhibitors Ritonavir, XK-263, and AHA-001 by molecular simulations","authors":"Tanumoy Banerjee ,&nbsp;Mohammad Basit Akram ,&nbsp;Udit Choudhury ,&nbsp;Ganesh Balasubramanian","doi":"10.1016/j.jmgm.2025.109110","DOIUrl":"10.1016/j.jmgm.2025.109110","url":null,"abstract":"<div><div>Protein-ligand interactions are essential in developing new drugs for targeted drug delivery. Ritonavir, XK263, and AHA001 are inhibitors that can bind to Human Immunodeficiency Virus-1 (HIV-1) protease to disrupt its enzymatic activity. However, various dynamic intracellular environments can develop a harmonic force, ultimately dissociating these ligands from the HIV-1 binding pocket, which are essential to study. Molecular dynamics (MD) simulations enable a platform to efficiently visualize and quantify the bound-unbound states of these ligand molecules in the presence of applied harmonic forces. We investigate the unbinding of Ritonavir, XK263, and AHA001 molecules from the HIV-1 protease dimer using an all-atom Steered Molecular Dynamics (SMD) simulation that induces an external stimulus as a constant harmonic force. The potential of mean force (PMF) calculations from the trajectories generated by SMD simulations show insights into the free energy landscape associated with the ligand's dissociation from HIV-1 protease, including the energetic barriers and favorable interactions involved in the process. Our results show that Ritonavir, a Food and Drug Administration (FDA), USA approved antiretroviral drug for HIV-1, has enhanced binding strength, followed by AHA001, which also shows a strong binding affinity comparable to many other FDA-approved drugs, as evidenced by the binding free energy calculations derived from Umbrella Sampling (US) simulations. The transient variations of corresponding protein-ligand interaction energies and calculations for hydrogen bond formation agree with the earlier findings. The predictions contribute to understanding how these three ligands can act as effective inhibitors for the HIV-1 viral protein.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109110"},"PeriodicalIF":2.7,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279270","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":"Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists","authors":"Ram Lal Swagat Shrestha ,&nbsp;Ashika Tamang ,&nbsp;Manila Poudel ,&nbsp;M.C. Shiva ,&nbsp;Nirmal Parajuli ,&nbsp;Aakar Shrestha ,&nbsp;Timila Shrestha ,&nbsp;Samjhana Bharati ,&nbsp;Binita Maharjan ,&nbsp;Bishnu P. Marasini ,&nbsp;Jhashanath Adhikari Subin","doi":"10.1016/j.jmgm.2025.109105","DOIUrl":"10.1016/j.jmgm.2025.109105","url":null,"abstract":"<div><div>Diabetes mellitus is a growing global health concern, with peroxisome proliferator-activated receptor-delta (PPARδ) emerging as a promising therapeutic target due to its role in glucose regulation. Flavonoids, a class of plant-derived bioactive compounds, are known for their anti-diabetic properties. The present study aims to explore the potential of artopetelin flavonoids as PPARδ activators using a range of computational approaches. Molecular docking (MD) calculations identified six artopetelin ligands with binding affinities surpassing those of the native ligand (−10.4 kcal/mol) and the reference drugs such as elafibranor (−10.0 kcal/mol) and seladelpar (−9.8 kcal/mol). The highest binding affinity was obtained for artopetelin A, with a value of −11.8 kcal/mol. All candidates, except artopetelin B, were bound at the receptor's catalytic site, suggesting potential for competitive activation. Molecular dynamics simulations (MDS) of the top five complexes revealed structural stability, with consistent root mean square deviation (RMSD) profiles and stable hydrogen bonding patterns. Gibbs free energy changes (ΔG_BFE &lt; 0) confirmed the sustained thermodynamic spontaneity of complex formation reactions where the values ranged from −39.88 to −26.66 kcal/mol. Pharmacokinetic predictions <em>via</em> pkCSM indicated favorable drug-likeness and ADMET profiles. These preliminary <em>in silico</em> findings highlight the strong potential of top five artopetelin flavonoids as PPARδ activators for type 2 diabetes management, underscoring their promise as plant-derived therapeutic agents and warranting further experimental validation.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109105"},"PeriodicalIF":2.7,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255252","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 Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices","authors":"Muhammad Khuram Shahzad ,&nbsp;Shoukat Hussain ,&nbsp;Abhinav Kumar ,&nbsp;Bhavesh Kanabar ,&nbsp;Suhas Ballal ,&nbsp;Kattela Chennakesavulu ,&nbsp;Vivek Kumar Pandey ,&nbsp;Binayak Pattanayak ,&nbsp;Ankit D. Oza ,&nbsp;Faiza Benabdallah","doi":"10.1016/j.jmgm.2025.109109","DOIUrl":"10.1016/j.jmgm.2025.109109","url":null,"abstract":"<div><div>The computational modeling of Rb₂AgAsM₆ (M = Cl and F) double perovskite halides is thoroughly examined in this work using the DFT model. Rb₂AgAsM₆ compounds ensured their prospective utility by meeting stability requirements for cubic structures. Formation (−817.951, −925.63) eV/atoms, cohesive (817.951, 925.63) eV/atoms energy, and tolerance factor (0.89, 0.78) of the compounds Rb₂AgAsM₆ (M = Cl and F) are measured for structural and thermal stability. Using the GGA-PBE approx., We found that the indirect electronic band gaps of Rb₂AgAsM₆ (M = Cl and F) fall between 1.34 eV and 2.29 eV. These values show that because of the strong spin-orbit coupling from heavy cations, the indirect band gaps of compounds fall inside the visible region. The Rb₂AgAsM₆ (M = Cl and F) compounds have mechanical Born stability, according to the calculated bulk modulus (41.254, 19.851) GPa. We found that when photon energy (eV) is applied to the Rb₂AgAsM₆ (M = Cl and F) compounds, the complex dielectric function promotes the greatest electron transition and absorption efficiency. These results highlight the potential of double perovskites made of Rb₂AgAsM₆ compounds for energy applications. According to DFT analysis, our study demonstrates the stability and advantageous characteristics of Rb₂AgAsM₆ (M = Cl and F) double perovskites. These findings underscore the potential of Rb₂AgAsM₆ (M = Cl and F) perovskites as environmentally friendly materials for advanced solar cells, optoelectronic devices, and next-generation technologies.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109109"},"PeriodicalIF":2.7,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255254","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":"The simpler the better? Enthalpies of formation and entropies of short-chain chlorinated paraffins by ab initio, DFT, group additivity and semiempirical approximations","authors":"Artem V. Chaikin ,&nbsp;Timofey P. Rozov ,&nbsp;Alexander S. Ryzhako ,&nbsp;Andrey D. Moshchenkov ,&nbsp;Arseniy A. Otlyotov ,&nbsp;Yury Minenkov","doi":"10.1016/j.jmgm.2025.109106","DOIUrl":"10.1016/j.jmgm.2025.109106","url":null,"abstract":"<div><div>An automated reaction-based approach coupled with DLPNO-CCSD(T)/CBS calculations was used to derive enthalpies of formation (Δ_f<em>H</em>⁰) of 32 short-chain chlorinated paraffins (SCCPs) containing 10–13 C atoms and 3–11 Cl atoms. Absolute entropies (<em>S</em>) were obtained using B3LYP-D3(BJ)/def2-TZVP optimized geometries and vibrational frequencies in the framework of the modified and scaled rigid rotor – harmonic oscillator (msRRHO) approximation. Conformational corrections to entropies were estimated using the CREST program and GFN<em>n</em>-xTB/FF methods. Examination of the performance of fast semiempirical methods reveals them to be suitable for the express evaluation of molecular entropies (mean unsigned deviation MUD_RM1 = 2.3 cal mol⁻¹ K⁻¹), while only PM6 method reproduces reference Δ_f<em>H</em>⁰ with MUD_PM6 = 2.4 kcal mol⁻¹, approximately within the estimated average error limits (2.8 kcal mol⁻¹). In contrast, simple Benson's group additivity method (GA) yields Δ_f<em>H</em>⁰ values with MUD_GA = 0.8 kcal mol⁻¹ but turns out to significantly overestimate entropies with MUD_GA = 20.4 cal mol⁻¹ K⁻¹. The obtained datasets of reliable Δ_f<em>H</em>⁰ and <em>S</em> values can be used for the further development of fast and efficient methods for the gas-phase thermochemistry evaluations of medium-sized molecules with rich conformational landscapes.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109106"},"PeriodicalIF":2.7,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242416","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 substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways","authors":"Erdem Çiçek ,&nbsp;İpek Munar ,&nbsp;Sesil Agopcan Çınar ,&nbsp;Sinan Başçeken ,&nbsp;Gerald Monard ,&nbsp;Viktorya Aviyente ,&nbsp;Fethiye Aylin Sungur","doi":"10.1016/j.jmgm.2025.109107","DOIUrl":"10.1016/j.jmgm.2025.109107","url":null,"abstract":"<div><div>Citrullination, catalyzed by protein arginine deiminase enzymes, involves the conversion of peptidyl-arginine to peptidyl-citrulline, disrupting protein interactions and leading to functional alterations. Despite the experimental studies on PAD2 indicating calcium dependence and substrate specificity, the catalytic mechanism remains contentious, with conflicting evidence regarding the roles of active site residues such as Cys647 and His471. The present study is an expansion of prior molecular dynamics simulations that investigated the dynamics of the enzyme PAD2, which indicated that Asp473 may function as a general acid/base, thereby challenging the experimentally proposed pathways. To further elucidate this controversial issue, quantum mechanical methods were employed to examine the protonation states of key residues and their roles in catalysis. Herein, three different pathways have been studied for the substrate-assisted citrullination mechanism of PAD2 isozyme using a model structure that includes the active site residues Asp351, His471, Val472, Asp473, and Cys647 and a water molecule. The highest barriers for two of the designed mechanisms, RM1 and RM3 are comparable: the choice of a single mechanism is not possible since the differences in barriers fall within the error margins in DFT calculations. These findings offer insights into PAD2's enzymatic activity, thereby advancing our understanding of its biological significance.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109107"},"PeriodicalIF":2.7,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242417","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 comprehensive investigation of structural, mechanical and optoelectronics attributes of M2AsC (M = Zr, Hf, Ta, W) MAX phase carbides: A DFT investigation","authors":"Mubashar Ali ,&nbsp;Zunaira Bibi ,&nbsp;Shamsa Kanwal ,&nbsp;Tehreem Fatima ,&nbsp;Muhammad Raheel ,&nbsp;Abdul Farhan Khan ,&nbsp;Muhammad Kaleem","doi":"10.1016/j.jmgm.2025.109102","DOIUrl":"10.1016/j.jmgm.2025.109102","url":null,"abstract":"<div><div>This research utilizes first-principles calculations to systematically investigate the phase stability, mechanical properties, and optoelectronic characteristics of the M₂AsC (M = Zr, Hf, Ta, and W) MAX phase carbides. The phase stability of these M₂AsC compounds is evaluated through the computation of formation enthalpies, which demonstrates that all analyzed compounds exhibit both structural and thermodynamic stability. To evaluate mechanical stability, we calculated the elastic stiffness constants, confirming the mechanical robustness of the studied MAX phases. Furthermore, the calculated Pugh and Poisson ratios reveal a brittle nature for Hf₂AsC and Ta₂AsC materials, while Zr₂AsC and W₂AsC compounds display notably high B/G ratios, indicating superior hardness relative to the other compounds studied. The band structure and density of states analyses confirm a metallic character for all M₂AsC compounds. A prominent hybridization effect is identified between the d-orbitals of M and the p-orbitals of C, while the interaction between the p-orbitals of M and As is comparatively less significant. The presence of pseudogaps near the Fermi level is linked to the orbital hybridization involving M, As, and C atoms. Charge density difference maps further elucidate the strong covalent bonding between M and C atoms, contrasted by a relatively weaker bonding interaction with As atoms. Additionally, a comprehensive examination of optical properties reveals that the highest absorptivity occurs within the energy range of 7.5–20 eV. The optical spectra of the MAX phases span from 1.7 eV in the infrared region to 11 eV in the ultraviolet region, indicating their potential as effective energy absorbers in the UV spectrum. Overall, the distinctive properties exhibited by M₂AsC compounds suggest their viability for a broad spectrum of applications across diverse fields.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109102"},"PeriodicalIF":2.7,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255253","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}