SILCS Technology Publications

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

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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

November 1, 2016

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Computational functional group mapping for drug discovery

July 19, 2016

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Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery, Journal of Computational Chemistry

September 17, 2015

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Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach, Journal of Chemical Information and Modeling

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Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations, Journal of Chemical Theory and Computation

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Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling, Journal of Computer Aided Molecular Design

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