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Journal of Molecular Graphics & Modelling|September 3, 2026
Comparative QSAR and Q-RASAR modeling of benzimidazole derivatives as dual AChE/BuChE inhibitors and design of novel anti- Alzheimer drug candidates supported by molecular docking, ADMET and molecular dynamic simulationSahar Ilaghi-Hoseini, Zahra Garkani-NejadJournal of Molecular Graphics & Modelling|September 5, 2026
Surface dependent nitrogen reduction pathways on transition metals unveiled through adsorption energiesDeepak Kumar Panda, Deepak Kumar Gorai, Raju Kumar Gupta, et al.Journal of Molecular Graphics & Modelling|August 11, 2026
Structural control and resilience in the oxytocin molecular graph: A graph-theoretic framework for critical atom and bond identification with comparative validation across cyclic peptidesNalini Devi K, Srinivasa GJournal of Molecular Graphics & Modelling|August 17, 2026
Machine-learning-guided library screening and drug resistance profiling of HIV-1 protease inhibitorsHuseyin Tunc, Sumeyye Yilmaz, Ehsan Sayyah, et al.Journal of Molecular Graphics & Modelling|September 12, 2026
A geometry-guided computational framework for predicting functional immobilization orientations of plant peroxidases on chemically modified surfacesJohn J CastilloJournal of Molecular Graphics & Modelling|September 12, 2026
Stability-driven analysis of rhodium and ruthenium doping in titanium clusters: DFT studyR Moeti, T M Phaahla, P E Ngoepe, et al.Journal of Molecular Graphics & Modelling|September 17, 2026
Target-level interpretability and diagnostic framework for molecular docking behavior in antimicrobial resistance research using probe ligandsRonnel Caco GarciaJournal of Molecular Graphics & Modelling|October 13, 2026
Dissociative scavenging of toxic sulfur chloride gases on Mo2C and O-terminated Mo2CO2 MXenes: A comprehensive DFT investigationNora Mobark Farhan, Nahed H Teleb, Mahmoud A S Sakr, et al.Journal of Molecular Graphics & Modelling|October 13, 2026
Protein interactions with small molecules, peptides and proteins share residue cluster classesJuan Martín Hernández Castillo, Erik Hazel Vilchis Macias, Gabriel Del RioJournal of Molecular Graphics & Modelling|October 5, 2026
DFT-based computational screening of the ability of C60-based nanostructures to adsorb the diethylcyclidine drugSamar O Aljazzar, Jehan Y Al-Humaidi, Yousef E Mukhrish, et al.Pageof 407