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Journal of Molecular Modeling|July 1, 2026
15-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO responseJabir Hussain, Riaz Hussain, Mashal Farooq, et al.Journal of Molecular Modeling|June 26, 2026
DFT study of charge transport in 2,5-bis(thiophen-2-ylethynyl)thiophene: effect of sulfur and nitrogen linkers in Au-molecule-Au junctionsChenniappan Karthika, Kandasamy Sadasivam, Chenniappan KavithaJournal of Molecular Modeling|June 29, 2026
In Silico Discovery of mTOR Inhibitors as Potential Therapeutics for Feline Hypertrophic CardiomyopathyJie Gao, Ming Li, Rong Xiang, et al.Journal of Molecular Modeling|June 30, 2026
RGTBind: RBF-gate graph transformer with spatially biased attention for protein-DNA binding-site predictionYi Qiu, Duo Zhao, Ying Ye, et al.Journal of Molecular Modeling|July 3, 2026
Discovery of ravenelin B from Exserohilum rostratum: structural elucidation of a scarce xanthone via integrated NMR/DFT-GIAO approach and comprehensive excited-state characterizationPatrícia S B Marinho, Neidy S S Dos Santos, Catharina B de Araújo, et al.Journal of Molecular Modeling|June 23, 2026
Theoretical Investigation of Natural Flavonoids as Dual-Action Inhibitors of Microbiologically Influenced Corrosion Using DFT, Monte Carlo, Molecular Docking, and Molecular Dynamics SimulationsBaraa Abd Al Kareem Al Saray, Eman Mohammed Jasim, Shahad Abbas Hameed, et al.Journal of Molecular Modeling|July 13, 2026
Meta-learning GNN with MD-informed attention for cross-species prediction of phosphoinositide-dependent kinase-1 (PdK1) inhibitors in termite controlHaroonJournal of Molecular Modeling|November 30, 2014
Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinaseMin Li, Weixin Xu, John Z H Zhang, et al.Journal of Molecular Modeling|February 6, 2016
Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)Lixun Liu, Lingpeng Meng, Xueying Zhang, et al.Journal of Molecular Modeling|September 29, 2017
Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniproteinZ Násztor, A Dér, F BogárPageof 696