Publications

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

January 16, 2017

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Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions

December 23, 2016

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Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations

November 8, 2016

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Computational functional group mapping for drug discovery

July 19, 2016

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Ribosome-templated azide−alkyne cycloadditions: synthesis of potent macrolide antibiotics by in situ click chemistry

April 20, 2016

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Structure-Based Design of N-Substituted 1-Hydroxy-4-sulfamoyl-2-naphthoates as Selective Inhibitors of the Mcl-1 Oncoprotein

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CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields, Journal of Computational Chemistry

September 17, 2015

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