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 Continue Reading
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 Continue Reading
Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery, Journal of Computational Chemistry September 17, 2015 Continue Reading
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach, Journal of Chemical Information and Modeling Continue Reading
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations, Journal of Chemical Theory and Computation Continue Reading
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling, Journal of Computer Aided Molecular Design Continue Reading