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Journal of Molecular Graphics & Modelling|August 6, 2026
Dual-site TAS2R14 binding by (-)-epicatechin gallate: A computational framework for neuroprotective drug repurposingArmin Sultana, Raju Das, JooHan WooJournal of Molecular Graphics & Modelling|August 13, 2026
Monte Carlo-based SMILES-driven QSPR modeling of Organic Chromophores across the visible-to- NIR spectral rangeKhushboo Chauhan, Anju Ranolia, Kiran, et al.Journal of Molecular Graphics & Modelling|September 23, 2026
Ligand-based pharmacophore modeling and molecular dynamics driven discovery of novel MEK1 inhibitors targeting KRAS signalling pathwayKrishna Kalaskar, Rajasekhar Reddy AlavalaJournal of Molecular Graphics & Modelling|September 10, 2026
Integrative docking and molecular dynamics identify potential allosteric modulators of AKT1Raju Das, Armin Sultana, Kantu Das, et al.Journal of Molecular Graphics & Modelling|September 13, 2026
Systematic benchmarking of AlphaFold and SWISS-MODEL kinase structures for structure-based drug discoveryErick Bahena-Culhuac, Martiniano BelloJournal of Molecular Graphics & Modelling|August 24, 2026
Exploring the effect of surface distortion, chemical passivation, and doping in thin film surfaces of K2CoCl6: A first-principles studyIltaf Muhammad, Muhammad Mushtaq, Meznah M Alanazi, et al.Journal of Molecular Graphics & Modelling|October 6, 2026
In-silico insights into fullerene-based nanostructures as potential platforms for eticyclidine adsorption and detectionSamar O Aljazzar, Jehan Y Al-Humaidi, Yousef E Mukhrish, et al.Journal of Molecular Graphics & Modelling|October 9, 2026
STSC-GNN: A sequence-derived topology-aware graph neural network for solvent-conditioned prediction of peptide structural compositionHasnain AliJournal of Molecular Graphics & Modelling|October 11, 2026
Interaction geometry in hexafluoroisopropyl alcohol-anion complexes: Differential solvent-dependent responses of primary and secondary interactionsTakashi DoiJournal of Molecular Graphics & Modelling|October 8, 2026
Computationally guided discovery of novel inhibitors targeting Acinetobacter-derived cephalosporinase (AmpC) through structure-based methodologiesMohanraj Gopikrishnan, George Priya Doss CPageof 407