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Journal of Molecular Graphics & Modelling|April 22, 2026
Unveiling the functional properties of Rb based halide double perovskites via first principle calculationsKarishma Sharma, Hansraj Karwasara, Nidhi Choudhary, et al.Journal of Molecular Graphics & Modelling|May 9, 2026
Water desalination using a multilayer graphene oxide membrane: a molecular dynamics studyMilad Aryanpour, Mahdi SahebiJournal of Molecular Graphics & Modelling|May 9, 2026
Pre-trained language model-based similarity relationship network approach for Drug-Target Interaction predictionJilong Bian, Limin Wei, Shandong Yang, et al.Journal of Molecular Graphics & Modelling|May 8, 2026
First-principles insight into the multifunctional properties of tetragonal Zintl-phase CsCd4As3: From dynamical stability to thermoelectric performanceA Jabar, Z Fadil, S Idrissi, et al.Journal of Molecular Graphics & Modelling|May 13, 2026
Ligandability assessment of the LAG-3 D1 domain enables discovery of a small-molecule inhibitorNelson García-Vázquez, Moustafa T GabrJournal of Molecular Graphics & Modelling|May 16, 2026
AlphaFold-driven structure-guided identification of NS5 RdRp-targeting antiviral leads against Kyasanur Forest Disease VirusK Ajith Kumar, Niranjana Rajesh, Leona Dcunha, et al.Journal of Molecular Graphics & Modelling|May 14, 2026
Insights from molecular dynamics and metadynamics simulations into nucleotide-regulated and species-specific conformational dynamics of Era GTPaseK M Kavya, N Upendra, C Guruswaroop, et al.Journal of Molecular Graphics & Modelling|April 21, 2026
Computational insights into fenbendazole encapsulation by Cucurbit[n]urils (n = 7, 8): Implications for drug delivery and nanocarrier design through integrated structural, electronic, thermodynamic, and spectroscopic investigationsMohammed I Alomari, Taher S Ababneh, Jamal N Dawoud, et al.Journal of Molecular Graphics & Modelling|May 6, 2026
In silico identification of NPACT-derived PAK1 inhibitors using machine learning, molecular docking, and dynamic simulation approachesHa Nguyen Xuan, Chau Le Thi My, Thuy Phan ThiJournal of Molecular Graphics & Modelling|July 27, 2010
Specific interactions between aryl hydrocarbon receptor and dioxin congeners: ab initio fragment molecular orbital calculationsEri Yoshikawa, Satoshi Miyagi, Kenichi Dedachi, et al.Pageof 400