Journal of molecular graphics & modelling最新文献

{"title":"Quantum transport in DNA modulated by a Schiff base ligand: The role of binding and electronic structure changes from DFT–NEGF–MD simulations","authors":"Tuncay Karakurt ,&nbsp;Alaaddin Cukurovali ,&nbsp;Hashem Mohammad ,&nbsp;Ibrahim Yilmaz","doi":"10.1016/j.jmgm.2025.109263","DOIUrl":"10.1016/j.jmgm.2025.109263","url":null,"abstract":"<div><div>DNA has emerged as a promising molecular system for nanoscale electronics owing to its self–assembly, programmability, and π–orbital delocalization. Here, we investigate the quantum charge transport behavior of a canonical 12–base–pair B–DNA duplex (RCSB ID: 102d, 5′–CGCAAATTTGCG–3′) and its Schiff-base ligand–bound complexes. The ligand, 2–methoxy–4–((2–(4–(3–methyl–3–phenylcyclobutyl)thiazol–2–yl)hydrazono)methyl)phenol (C₂₂H₂₃N₃O₂S), was synthesized and structurally characterized via NMR and single–crystal X–ray diffraction. Quantum transport properties were computed using density functional theory combined with the nonequilibrium Green's function (DFT–NEGF) formalism including decoherence corrections. Transmission spectra Teff(E) and conductance G(E_F) were analyzed for bare and ligand–modified DNA systems. HOMO orbitals were found to localize strongly on the ligands, reducing conductance by ∼67–76 % relative to 102d. Classical molecular dynamics and MM/GBSA binding‐energy analyses were used to explore potential relationships between ligand binding strength, orbital localization, and transport suppression. Within the statistical uncertainty of the free‐energy estimates, the calculations support a qualitative trend in which configurations with stronger enthalpic stabilization tend to exhibit enhanced HOMO localization and reduced conductance. However, the absence of a simple one-to-one correlation indicates that electronic transport is governed more by the specific binding mode and the resulting orbital redistribution than by the magnitude of binding affinity alone. These results therefore suggest a complex interplay between binding thermodynamics and quantum conductance, highlighting the dual role of ligand intercalation in stabilizing DNA while modulating its electronic delocalization.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109263"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145827801","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":"Comparison of electronic and magnetic properties of armchair and zigzag Ψ-graphene nanoribbons","authors":"Vahid Afsharnia,&nbsp;Ali Mohammad Yadollahi","doi":"10.1016/j.jmgm.2025.109232","DOIUrl":"10.1016/j.jmgm.2025.109232","url":null,"abstract":"<div><div>This study investigates the effects of edge hydrogenation and length changes on the electronic and magnetic properties of armchair PSI (Ψ)-graphene nanoribbons (AΨGNRBs) and zigzag PSI (Ψ)- graphene nanoribbons (ZΨGNRBs) with changing the length and a repetition number from 1 to 10. Density Functional Theory (DFT) and Generalized Gradient Approximation (GGA-1/2) were used for this purpose. The Perdew-Burke-Ernzerhof (PBE) method was used to calculate the exchange-correlation energy. Results demonstrated that hydrogenation of AΨGNRBs causes a band gap of about 0.73 eV with slight changes due to the varied length of the nanoribbon (NRB), but with a constant value of 0.7366 in repetitions from 4 to 10. They are utilized in the fields of optoelectronics, photonics, LEDs, lasers, sensors, and photonic devices. This NRB is a non-magnetic N-type semiconductor. It is used in transistors, and quantum devices that require precise electronic (rather than spintronic) control. However, ZΨGNRBs with changing the length and a repetition number from 1 to 10 are non-magnetic conductors, and edge hydrogenation does not cause a band gap. These nanostructures are compatible with conventional electronic (non-spintronic) devices. The formation energy of hydrogen-passivated AΨGNRBs and ZΨGNRBs is lower than that of the non-passivated counterparts, indicating greater stability of the passivated NRBs. Moreover, the formation energy of AΨGNRBs from 1 to 10 repetitions is lower than that of ZΨGNRBs. This significant reduction in the formation energy indicates greater stability and a more optimal structure of AΨGNRBs compared to ZΨGNRBs. This issue is of critical importance in the design of nanomaterials.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109232"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145610621","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":"Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT study","authors":"A. El Aiboudi ,&nbsp;A. Sibari ,&nbsp;Y. Kaddar ,&nbsp;N. Masaif ,&nbsp;H. Ez-Zahraouy","doi":"10.1016/j.jmgm.2025.109253","DOIUrl":"10.1016/j.jmgm.2025.109253","url":null,"abstract":"<div><div>The development of high-performance gas sensors for detecting inorganic pollutants is vital for environmental protection. Using first-principles calculations, this study reveals that hydrogen boride (HB) monolayers exhibit remarkable sensitivity toward CO₂, CO, and NO, which is further enhanced by Fe and Li decoration. Li-decorated HB shows strong NO adsorption (Eads = −1.53 eV, charge transfer = 0.52 e), while Fe decoration greatly improves CO (Eads = −2.56 eV) and CO₂ (Eads = −2.74 eV) adsorption. Compared with other 2D materials such as graphene (−0.12 eV) and MoS₂ (−0.35 eV), Fe–HB displays adsorption strengths nearly one order of magnitude higher, highlighting its superior sensitivity and selectivity. Li–HB offers fast recovery suitable for CO₂ detection, whereas Fe–HB shows long desorption times favorable for capture. These results identify Li- and Fe-decorated HB monolayers as promising candidates for next-generation CO₂ sensing and capture technologies.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109253"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734020","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 Tamarix articulata phytochemicals as novel natural inhibitors of colon cancer: A holistic drug design and toxicological approach","authors":"Abdullah M. Alnuqaydan","doi":"10.1016/j.jmgm.2025.109267","DOIUrl":"10.1016/j.jmgm.2025.109267","url":null,"abstract":"<div><div>Cancer, more specifically, has a strong connection to aberrant kinase activity. Thereby, kinases serve as vital targets for the development of anti-cancer drugs. The ERK2 is a promising therapeutic option for advanced colon cancer treatment. This study seeks to evaluate the experimentally identified phytochemicals from <em>Tamarix articulata</em> for their inhibitory activity on colon cancer. The study employed molecular docking investigation to screen 222 derivatives against ERK2. The findings shortlisted 10 compounds based on the binding affinity score. 3/10 were further selected as the top 3 hits. The top 3 hits are Dicumarol (−9.7 kcal/mol), 2, 3, 9, 10-Tetrahydroxyberbine (−8.8 kcal/mol), and Nafenopin (−8.3 kcal/mol). The AZD0364 (−9.8 kcal/mol) was used as a reference/control in the present study. The compounds were further assessed for pharmacokinetics feature prediction; hence, all the compounds met the Lipinski Rule 5 parameters with no violations observed. The molecular dynamics (MD) simulation trajectory for the ERK2-ligand complexes yielded satisfactory results, characterized by a strong interaction and intermolecular conformational stability. The mean root mean square deviation (RMSD) noted for the top 3 complexes was &lt;2 Å. The post-MD simulation analysis was performed to enhance and validate the efficacy of the complexes. The principal component analysis (PCA) analysis and hydrogen bonding assessment depicted 2, 3, 9, 10-Tetrahydroxyberbine as the most stable with no greater conformational variations, while the same complex created the most strong and stable bond with a total no-of frames 954, surpassing Dicumarol and Nefenopin. The unique salt bridges were observed in the novel ERK2-ligand complexes as per the comparative analysis with the control (Glu64-Lys147 and Glu43-Lys82, Glu297-Lys268, Glu203-Lys100, and Asp266-Lys268). The secondary structure studies plot depicted that all the ERK2-ligand complexes were stable. The MM-GBSA and MM-PBSA scores ranked Dicumarol as the top-notch compound (−67.44 kcal/mol and −68.66 kcal/mol). The WaterSwap considerably polishes our comprehensive simulation findings. Therefore, these findings offer a possible foundation for the exploration of inhibitors that target the ERK2 gene in vitro and in vivo, which might contribute to a landmark in cancer research.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109267"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836531","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 quantum chemical investigation of potential applicability of X12Y12 (X= B, Al, C; Y= N, P, C) nanocages for efficient removal of levofloxacin through water","authors":"Seyda Aydogdu","doi":"10.1016/j.jmgm.2025.109260","DOIUrl":"10.1016/j.jmgm.2025.109260","url":null,"abstract":"<div><div>In the last years, growing human populations and economies have led to increasing environmental pollution, especially in water. Due to the adverse effects of antibiotics in the water environment, public concerns have increased about the health issue. For this reason, removal of antibiotic pollutants from the water environment is urgently needed. This work has been conducted in order to find a suitable adsorbent nanocage structure from X₁₂Y₁₂ (B₁₂N₁₂, Al₁₂N₁₂, B₁₂P₁₂, Al₁₂P₁₂, C₂₄) for removing levofloxacin antibiotic by using Density Functional Theory. The favorable adsorption processes are determined via adsorption energies and thermodynamic results for various orientations of levofloxacin onto the nanocages. The electronic nature of the adsorption processes is investigated with the help of Mulliken analysis, Natural Bond Orbital Analysis, and Quantum Theory of Atoms in Molecules. The reactivity and sensitivity investigation of the nanocage and levofloxacin complex systems is elucidated with global reactivity indices, Frontier Molecular Orbitals, Density of States spectra, and work function. The change of dipole moment values after adsorption are determined. The spontaneous characters of adsorption processes are determined. Furthermore, the number of LEV molecules, the water medium and the saline content of water effects the adsorption of LEV have been determined. The outcomes of this study demonstrate that Al₁₂N₁₂ and Al₁₂P₁₂ nanocages can be useable for effective removal of levofloxacin. The results of this study will be a novel contribution for further studies in order to remove levofloxacin effectively.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109260"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145819729","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":"Theoretical study of graphenylene -like boron phosphide monolayer as an encouraging anode electrode material for Ca-ion batteries","authors":"Qamar Abuhassan ,&nbsp;Ahmed Aldulaimi ,&nbsp;Omayma Salim Waleed ,&nbsp;Subbulakshmi Ganesan ,&nbsp;Kavitha V ,&nbsp;Laxmidhar Maharana ,&nbsp;Renu Sharma ,&nbsp;Khalmurat Iliev ,&nbsp;Zukhra Atamuratova ,&nbsp;D. Yolchiev ,&nbsp;Aseel Smerat","doi":"10.1016/j.jmgm.2025.109265","DOIUrl":"10.1016/j.jmgm.2025.109265","url":null,"abstract":"<div><div>Through employing first-principles calculations (DFT), compatibility of BP-graphenylene (g-BP) has been assessed for Ca-ion batteries (CIBs). Throughout our assessments, we examine parameters including the adsorption energy (E_ad) of g-BP when combined with Ca adatoms, along with theoretical capacity and diffusion barrier (E_bar) and of Ca²⁺ over such particular surface. Findings reveal that g-BP boasts substantially greater Ca-ion storage capacities at 947.22 mAh/g, surpassing those of conventional graphite anodes and rest of C materials. Additionally, E_bar value for Ca²⁺ has been computed to be 91 meV on g-BP monolayer. Calculated E_bar values align with the theoretically reported range for commercial anodes. Calculated open-circuit voltage (OCV) values correspond to the range 0.2–0.81 V considered suitable for negative electrode materials. Moreover, E_ads values of Ca on the g-BP surface reach as high as −1.59 eV, effectively mitigating the inadvertent decomposition of Ca. Outcomes accentuate the application of the g-BP sheet as a promising candidate for negative electrode materials in CIBs.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109265"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145834151","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 structural and electronic properties of [Fe(CO)4(PbX)] complexes (X = O, S, Se and Te): Influence of terminal lead chalcogenide ligands on bonding and stability","authors":"Selvaraj Immanuel ,&nbsp;S. Manivarman ,&nbsp;Akhil K. Sivan ,&nbsp;Jisha Mary Thomas ,&nbsp;Velankanni Nandhakumar ,&nbsp;Francisxavier Paularokiadoss ,&nbsp;Thayalaraj Christopher Jeyakumar","doi":"10.1016/j.jmgm.2025.109250","DOIUrl":"10.1016/j.jmgm.2025.109250","url":null,"abstract":"<div><div>Density Functional Theory (DFT) calculations at the B3LYP level were performed to investigate the structural and electronic properties of axial and equatorial isomers of [Fe(CO)₄(PbX)] complexes, where X = O, S, Se, and Te. Total energy evaluations indicate that equatorial isomers are generally more stable than their axial counterparts. Detailed bonding analysis was carried out using Natural Population Analysis (NPA) and Energy Decomposition Analysis (EDA), providing insight into the nature of the Fe–PbX interactions. The Fe–PbX bond strengths were further assessed through Wiberg Bond Index (WBI) calculations. Frontier Molecular Orbital (FMO) analysis revealed HOMO–LUMO gaps ranging from 3.04 to 3.97 eV, all of which are narrower than the corresponding gap in Fe(CO)₅, suggesting enhanced electronic reactivity due to PbX substitution. Natural Bond Orbital (NBO) analysis indicated a greater electron density contribution from the Pb atom to the Fe–Pb bond, whereas for Fe–C bonds, carbon atoms contributed more significantly than Pb. These results collectively highlight the influence of terminal lead chalcogenide ligands on both the geometric and electronic structure of iron carbonyl complexes.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109250"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734021","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 computational study integrating antiviral peptide mediated inhibition of trafficking complex in Sesbania Mosaic Virus","authors":"Jyotilipsa Mohanty,&nbsp;Ayaluru Murali","doi":"10.1016/j.jmgm.2025.109258","DOIUrl":"10.1016/j.jmgm.2025.109258","url":null,"abstract":"<div><div>Plant viruses pose a serious threat to global agriculture and although chemical, genetic, and biological control strategies exist, but each method have limitations in effectiveness and sustainability. Recently, the use of microbial peptides for curbing the movement of plant viruses has gained momentum. In this work, five peptides <em>viz</em>. Peptamine, indolicidin 10R, indolicidin 11R, Recombinant Thanatin (RT) and Recombinant Chimeric Lactoferricin + Lactoferrampin (RCLL), were identified and analysed for their role in disrupting the virus movement. The Sesbania Mosaic Virus (SeMV) is known to use a trafficking complex (a heteroprotein complex consisting of movement protein (MP), RdRp, VPg, and P10) for its intercellular movement. In this work, the ability of these peptides in binding to the major constituents of the trafficking complex (the MP and the RdRp) and their ability to disrupt the formation of trafficking complex was analysed using <em>in silico</em> tools. All five peptides were found to be disrupting the formation of the trafficking complex. Our findings suggest that these peptides can serve as potential antiviral agents by interfering with essential viral functions. This study provides new insights into peptide-based inhibition of plant viruses, offering an alternative to conventional control strategies.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"143 ","pages":"Article 109258"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145774837","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":"Evaluation of AlphaFold3 prediction for post-translational modification, oligomeric assembly, and quenchable metal binding of fluorescent proteins","authors":"Ki Hyun Nam","doi":"10.1016/j.jmgm.2025.109169","DOIUrl":"10.1016/j.jmgm.2025.109169","url":null,"abstract":"<div><div>Green fluorescent proteins (GFPs) are optical markers that are widely used in molecular and cell biology studies to track the location and function of biomolecules. Elucidating their structures will facilitate further engineering of these fluorescent proteins (FPs) to enhance their properties. AlphaFold3 (AF3) is a recently developed prediction tool that exhibits higher accuracy compared with other prediction tools, particularly in predicting protein–ligand interactions with state-of-the-art docking tools. However, studies on the use of AF3 to analyze the structure of FPs have not been fully conducted. To determine the accuracy of FP prediction using AF3, chromophore formation, oligomeric states, and metal ion binding of FPs were analyzed and compared with those of experimentally determined FPs. AF3 could not generate a chromophore comprising the two-ring structure by post-translational modification. Moreover, the oligomeric assembly formation of the FPs was similar to that of experimental oligomeric FPs; however, the detailed residue interactions between FP monomers were different. Quenchable metal ion docking to FPs using AF3 revealed a similar metal-binding site; however, metal coordination was significantly different between AF3 and the experimental structure. These results provide insight into the potential and limitations of using AF3 for FPs.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109169"},"PeriodicalIF":3.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989842","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 corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis","authors":"Valentine Chikaodili Anadebe ,&nbsp;Collince Omondi Awere ,&nbsp;Abhinay Thakur ,&nbsp;Konstantin P. Katin ,&nbsp;Elyor Berdimurodov ,&nbsp;Abir Boublia ,&nbsp;Abdullah K. Alanazi ,&nbsp;Titus Chinedu Egbosiuba ,&nbsp;Yacine Benguerba ,&nbsp;Eno E. Ebenso","doi":"10.1016/j.jmgm.2025.109193","DOIUrl":"10.1016/j.jmgm.2025.109193","url":null,"abstract":"<div><div>This study employed density functional theory (DFT) and molecular dynamics (MD) simulations to investigate the mechanisms by which hyoscyamine (HYO) and zonisamide (ZNS) inhibit acid corrosion in mild steel. Examining electrical characteristics, surface binding, and inhibitory mechanisms, the study aimed to elucidate the relationship between molecular architectures and protective efficacy. Although protonation in acidic environments alters the effectiveness of both chemicals, DFT simulations show that they both efficiently decrease corrosion. The high electron-donating and accepting capabilities of the frontier electron spectroscopic HOMO and LUMO orbitals enabled the formation of strong charge-transfer bonds with iron atoms. The more effective alternative was ZNS as compared to HYO, which had a bigger energy gap (5.29 eV). The strong interactions between metals and inhibitors have been explained by finding reactive areas on oxygen, nitrogen, and sulfur atoms by molecular electrostatic potential studies and Fukui indices. The MD simulations confirmed the stable surface adsorption; HYO had a lower binding energy (256.217 kcal/mol) compared to ZNS (293.588 kcal/mol). The chemical adsorption of both inhibitors at a 3.5 Å radius from the surface was mainly driven by hydrogen bonding and van der Waals forces. Computational methods, combined with experimental data, indicate that both compounds exhibit high corrosion resistance. With more active binding sites, a narrower energy gap, and greater surface binding, ZNS outperforms the other. These results shed light on a potential approach to mitigating industrial acid corrosion and provide valuable insights for developing more effective corrosion inhibitors.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109193"},"PeriodicalIF":3.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145345690","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}