Journal of Biomolecular Structure and Dynamics Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2. By Sadanandam Namsani, 4 years ago
Journal of Biomolecular Structure and Dynamics Evaluation of binding of potential ADMET/tox screened saquinavir analogues for inhibition of HIV-protease via molecular dynamics and binding free energy calculations. By Amit Jayaswal, 4 years ago
Journal of Biomolecular Structure and Dynamics Discovery of novel heterocyclic amide-based inhibitors: an integrative in-silico approach to targeting soluble epoxide hydrolase. By Zeynab Fakhar, 4 years ago
Journal of Biomolecular Structure and Dynamics Molecular docking and molecular dynamics simulation identify a novel Radicicol derivative that predicts exclusive binding to Plasmodium falciparum Topoisomerase VIB. By Shephali Bansod, 4 years ago
Journal of Biomolecular Structure and Dynamics Ligand and structure-based computational designing of multi-target molecules directing FFAR-1, FFAR-4 and PPAR-G as modulators of insulin receptor activity. By Shweta Mishra, 4 years ago
Journal of Biomolecular Structure and Dynamics In silico identification of epitope-based vaccine candidates against HTLV-1. By Hamid Reza Jahantigh, 4 years ago
Journal of Biomolecular Structure and Dynamics Designing a natural inhibitor against human kynurenine aminotransferase type II and a comparison with PF-04859989: a computational effort against schizophrenia. By Akbar Noorbakhsh, 4 years ago
Journal of Biomolecular Structure and Dynamics New anticancer Pd and Pt complexes of tertamyl dithiocarbamate and DACH ligands against HT29 and Panc1 cell lines. By Soudeh Hosseinzadeh, 4 years ago
Journal of Biomolecular Structure and Dynamics Investigation of in vitro and in silico effects of some novel carbazole Schiff bases on human carbonic anhydrase isoforms I and II. By Yasemin Camadan, 4 years ago
Journal of Biomolecular Structure and Dynamics Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a hydroxybenzylidene derivative. By Veena S. Kumar, 4 years ago