Can cation-π and cation-lone pair interaction stabilize alkali/alkaline earth metal ion-furan adducts? Acumen from DFT [0.03%]
DFT研究的启示：阳离子-π和阳离子-孤对相互作用能稳定碱金属/碱土金属离子-呋喃加合物吗？
Bapan Saha,Igor K Petrushenko,Pampi Rabha et al.
Bapan Saha et al.
The interaction of main group metal ions [(M(I/II)] specifically Li(I), Na(I), K(I), Be(II), Mg(II) and Ca(II) ions with Furan (Fur) are studied through its exposed π-surface and lone pair of O-atom (LP O) using density functional theory (...
Hydration structure and energetic signatures of hemidirected- and holodirected-like Motifs in aqueous Pb2+: A SCAN-QMCF-MD and DLPNO-CCSD(T) study [0.03%]
Pb²?⁺水溶液中半导向和全导向构型的溶剂化结构与能量特征：利用SCAN-QMCFF-MD和DLPNO-CCSD(T)的研究
Niko Prasetyo,Karna Wijaya,Rahadian Zainul et al.
Niko Prasetyo et al.
The hydration of Pb2+ reflects the combined influence of relativistic 6s stabilization and the stereochemical activity of the 6s2 lone pair, giving rise to coordination environments often described as hemidirected or holodirected. To examin...
First-principles investigation of Nb2C, Nb2CO2, Mo2C, and Mo2CO2 MXene nanoclusters as high-capacity sodium-ion battery anodes [0.03%]
基于第一性原理的Nb₂C、Nb₂CO₂、Mo₂C和Mo₂CO₂MXene纳米簇作为高容量钠离子电池负极的研究
Ghadah M Al-Senani,Nahed H Teleb,Salhah D Al-Qahtani et al.
Ghadah M Al-Senani et al.
Sodium-ion batteries (SIBs) have emerged as a sustainable and cost-effective alternative to lithium-ion systems; however, their performance is limited by the lack of efficient anode materials. In this work, density functional theory (DFT) c...
Computational identification of marine-derived inhibitors of Cyclophilin D and Protease-Activated Receptor-1 for the treatment of ischemic disease [0.03%]
计算鉴定海洋衍生的环磷酰胺D和蛋白酶活化受体-1抑制剂以治疗缺血性疾病
Veeresh Sadashivanavar,Manjunath Madalageri,Raghavendra Kinnal et al.
Veeresh Sadashivanavar et al.
Myocardial infarction (MI) and stroke are examples of ischaemic diseases that continue to pose serious health risks since few specific treatments address the underlying molecular causes of these conditions, which include pathological thromb...
Integrated virtual screening, machine learning and molecular dynamics identify novel phytochemical FabI inhibitors against MRSA [0.03%]
整合虚拟筛选、机器学习及分子动力学识别新型植物化学FabI抑制剂对抗耐甲氧西林金黄色葡萄球菌
Mithun Rudrapal,Kevser Kübra Kırboğa
Mithun Rudrapal
Methicillin-resistant Staphylococcus aureus (MRSA) infections pose a critical global health threat, necessitating the discovery of novel antibacterial agents targeting essential bacterial pathways. Enoyl-acyl carrier protein reductase (FabI...
FTIR and DFT studies on the hydrogen bond interactions in liquid formamide and its solutions with Quinoline [0.03%]
液态formamide及其与喹啉溶液的氢键相互作用的FTIR和DFT研究
K Ramya,R Shanmugam,P Mounica et al.
K Ramya et al.
The carbonyl stretching bands of pure Formamide (FA), and its solutions at three different molar ratios with quinoline (QUI) have been analysed by the experimental and theoretical means. The possibility for the presence of various FA associ...
Corrigendum to "DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug" [J. Mol. Graph. Model. 142 (2026) 109194] [0.03%]
关于“碳氮化物单层与石墨稀并苯网络用于卡莫司汀药物传感的密度泛函理论研究”一文的勘误通知书
Ali B M Ali,Ammar Yasir Ahmed,G Padma Priya et al.
Ali B M Ali et al.
Published Erratum
Journal of molecular graphics & modelling. 2026 Mar 2:109235. DOI:10.1016/j.jmgm.2025.109235 2026
Structured Entropy Analysis (SEA): A computational framework for latent biomolecular insights beyond conventional descriptors in molecular dynamics simulations [0.03%]
基于分子动力学模拟的超越传统描述符的潜在生物分子见解的计算框架结构熵分析(SEA)
Ezekiel Edward Nettey-Oppong,Emmanuel Essel Mensah,Per Peter Badasu et al.
Ezekiel Edward Nettey-Oppong et al.
Molecular dynamics (MD) simulations are widely employed to study biomolecular systems, yet conventional feature-based analyses such as the radius of gyration (Rg), root-mean-square deviation (RMSD), and root-mean-square fluctuation (RMSF) o...
Multiscale in-silico profiling of phenoxy-acetamide: integrated ADME-Tox assessment, multi-target docking, molecular-dynamics validation, and Hirshfeld crystal analysis for antibacterial lead optimization [0.03%]
基于多尺度计算药理学的2-苯氧基乙酰胺类化合物抗菌先导优化研究：集成ADMET评价，多靶点对接，分子动力学验证和Hirshfeld晶体分析
Abdessamad Benabbou,Oussama Khibech,Youssef Draoui et al.
Abdessamad Benabbou et al.
Antimicrobial resistance is outpacing current therapies, motivating lean scaffolds for antibacterial discovery. We profiled phenoxy-acetamide M4 with an all-in-silico pipeline to connect electronic structure with binding and packing. Dockin...
Fragment-based drug design coupled with AI/ML prediction enables identification of novel PARP-1 inhibitors against triple-negative breast cancer [0.03%]
基于片段的药物设计结合AI/ML预测能够用于发现抗三阴性乳腺癌的新型PARP-1抑制剂
Aayushi Bhatnagar,Virendra Nath,Vipin Kumar
Aayushi Bhatnagar
Triple-negative breast cancer occurs as a formidable challenge in cancer research due to the characteristically aggressive behaviour, poor prognosis, and scarce availability of treatment options. The approval of PARP-1 inhibitors against Tr...