• Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules

    Published On: November 15th, 2019
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  • Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization

    SILCS-MC validation highlights Full text

    Published On: July 11th, 2019
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  • Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors

    Published On: January 16th, 2017
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  • 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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