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

    Published On: January 16th, 2017
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  • 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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  • Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approaches

    Published On: November 1st, 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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