Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled ReceptorsJanuary 16, 2017
Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations
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 approachesNovember 1, 2016
Computational functional group mapping for drug discoveryJuly 19, 2016
Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery, Journal of Computational ChemistrySeptember 17, 2015
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach, Journal of Chemical Information and Modeling