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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|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 16, 2022
Tuning the catalytic activity of Ag7Au6 cluster for oxygen reduction reaction via support interactionsElham Moharramzadeh GoliaeiJournal of Molecular Graphics & Modelling|December 3, 2014
Interactions of small gold clusters, Aun (n=1-3), with graphyne: theoretical investigationElmira Azizi, Zahra Aliakbar Tehrani, Zahra JamshidiJournal of Molecular Graphics & Modelling|December 3, 2014
Homology modeling, molecular dynamics, and site-directed mutagenesis study of AlkB human homolog 1 (ALKBH1)Pavel Silvestrov, Tina A Müller, Kristen N Clark, et al.Journal of Molecular Graphics & Modelling|December 3, 2014
3D-MoRSE descriptors explainedOleg Devinyak, Dmytro Havrylyuk, Roman LesykJournal of Molecular Graphics & Modelling|November 1, 2015
PKR-inhibitor binds efficiently with human microtubule affinity-regulating kinase 4Farha Naz, Mohd Shahbaaz, Shama Khan, et al.Journal of Molecular Graphics & Modelling|November 4, 2015
Binding site identification and role of permanent water molecule of PIM-3 kinase: A molecular dynamics studyZaheer Ul-Haq, Sana Gul, Saman Usmani, et al.Journal of Molecular Graphics & Modelling|May 9, 2016
Insights into RpoB clinical mutants in mediating rifampicin resistance in Mycobacterium tuberculosisAmeeruddin Nusrath Unissa, Sameer Hassan, Venkatesan Indira Kumari, et al.Pageof 400