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

    Published On: December 23rd, 2016
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  • Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations

    Published On: November 8th, 2016
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  • Computational functional group mapping for drug discovery

    Published On: July 19th, 2016
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  • Ribosome-templated azide−alkyne cycloadditions: synthesis of potent macrolide antibiotics by in situ click chemistry

    Published On: April 20th, 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

    Published On: April 20th, 2016
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