• Exploring protein-protein interactions using the Site-Identification by Ligand Competitive Saturation (SILCS) methodology

    Published On: January 7th, 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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  • 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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