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 Continue Reading
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions December 23, 2016 Continue Reading
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations November 8, 2016 Continue Reading
Ribosome-templated azide−alkyne cycloadditions: synthesis of potent macrolide antibiotics by in situ click chemistry April 20, 2016 Continue Reading
Structure-Based Design of N-Substituted 1-Hydroxy-4-sulfamoyl-2-naphthoates as Selective Inhibitors of the Mcl-1 Oncoprotein Continue Reading
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 Continue Reading