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

    Published On: September 17th, 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

    Published On: September 17th, 2015
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  • Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling, Journal of Computer Aided Molecular Design

    Published On: September 17th, 2015
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