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Journal of Medicinal Chemistry|April 12, 2021
Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and BeyondYong Ai, Lucia Hwang, Alexander D MacKerell, et al.Journal of Medicinal Chemistry|June 25, 2004
Identification of non-phosphate-containing small molecular weight inhibitors of the tyrosine kinase p56 Lck SH2 domain via in silico screening against the pY + 3 binding siteNiu Huang, Ashish Nagarsekar, Guanjun Xia, et al.Journal of Computational Chemistry|November 13, 2015
DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCRSirish Kaushik Lakkaraju, Justin A Lemkul, Jing Huang, et al.Journal of Chemical Theory and Computation|April 26, 2018
Optimized Lennard-Jones Parameters for Druglike Small MoleculesEliot Boulanger, Lei Huang, Chetan Rupakheti, et al.New Journal of Chemistry = Nouveau Journal De Chimie|February 25, 2022
Application of Site-Identification by Ligand Competitive Saturation in Computer-Aided Drug DesignHimanshu Goel, Anthony Hazel, Wenbo Yu, et al.Journal of Chemical Theory and Computation|September 20, 2008
Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude modelVictor M Anisimov, Igor V Vorobyov, Benoît Roux, et al.Journal of Chemical Information and Modeling|May 16, 2012
Intrinsic energy landscapes of amino acid side-chainsXiao Zhu, Pedro E M Lopes, Jihyun Shim, et al.Journal of Chemical Information and Modeling|November 20, 2013
Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approachE Prabhu Raman, Wenbo Yu, Sirish K Lakkaraju, et al.Journal of Chemical Theory and Computation|June 17, 2014
Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics SimulationsSirish Kaushik Lakkaraju, E Prabhu Raman, Wenbo Yu, et al.Biochimica Et Biophysica Acta. General Subjects|December 8, 2023
Biomolecular dynamics in the 21st centuryCharles L Brooks, Alexander D MacKerell, Carol B Post, et al.Pageof 49