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Scientific Reports|November 16, 2019
An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding DomainsFilip Fratev, Suman SirimullaJournal of Chemical Information and Modeling|January 12, 2010
Prediction of partial molar volumes of amino acids and small peptides: counting atoms versus topological indicesSuman Sirimulla, Maricarmen Lerma, William C HerndonMolecules (Basel, Switzerland)|August 25, 2017
Looking Back, Looking Forward at Halogen Bonding in Drug DiscoveryLois Mendez, Gabriela Henriquez, Suman Sirimulla, et al.Journal of Chemical Information and Modeling|October 19, 2013
Halogen interactions in protein-ligand complexes: implications of halogen bonding for rational drug designSuman Sirimulla, Jake B Bailey, Rahulsimham Vegesna, et al.Journal of Cheminformatics|May 20, 2016
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock VinaMathew R Koebel, Grant Schmadeke, Richard G Posner, et al.Drug Metabolism Reviews|June 18, 2019
A comprehensive review of cytochrome P450 2E1 for xenobiotic metabolismJingxuan Chen, Sibo Jiang, Jin Wang, et al.ACS Medicinal Chemistry Letters|June 22, 2019
Discovery of GlyT2 Inhibitors Using Structure-Based Pharmacophore Screening and Selectivity Studies by FEP+ CalculationsFilip Fratev, Manuel Miranda-Arango, Ashley Bryan Lopez, et al.Journal of Chemical Information and Modeling|December 13, 2016
S···O and S···N Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical Considerations and Scoring FunctionMathew R Koebel, Aaron Cooper, Grant Schmadeke, et al.Oncotarget|February 18, 2016
Withaferin-A suppress AKT induced tumor growth in colorectal cancer cellsSuman Suman, Trinath P Das, Suman Sirimulla, et al.Journal of Biomolecular Structure & Dynamics|January 15, 2020
Discovery of new AKT1 inhibitors by combination of <i>in silico</i> structure based virtual screening approaches and biological evaluationsFilip Fratev, Denisse A Gutierrez, Renato J Aguilera, et al.Pageof 3