E. Prabhu Raman

Automated Selection of Compounds with Physicochemical Properties To Maximize Bioavailability and Druglikeness

Alexander D. MacKerell, Taiji Oashi, Ashley L. Ringer, 2011, J. Chem. Inf. Model..

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

Alexander D. MacKerell, E. Prabhu Raman, Sirish Kaushik Lakkaraju, 2017, J. Comput. Chem..

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

Alexander D. MacKerell, E. Prabhu Raman, K. Vanommeslaeghe, 2012, J. Chem. Inf. Model..

Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors

Alexander D. MacKerell, Lei Fang, Wenbo Yu, 2015, J. Chem. Inf. Model..

Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

Alexander D. MacKerell, Wenbo Yu, E. Prabhu Raman, 2011, J. Chem. Inf. Model..

Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach

Alexander D. MacKerell, Wenbo Yu, E. Prabhu Raman, 2013, J. Chem. Inf. Model..

Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling

Alexander D. MacKerell, Wenbo Yu, E. Prabhu Raman, 2014, J. Comput. Aided Mol. Des..

Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules

Alexander D. MacKerell, Lei Fang, Wenbo Yu, 2015, J. Chem. Inf. Model..

Pharmacophore Modeling using Site-Identification by Ligand Competitive Saturation (SILCS) Method with Multiple Probe Molecules

Lei Fang, Alexander D. MacKerell, E. Prabhu Raman, 2015 .

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Alexander D. MacKerell, E. Prabhu Raman, Sirish Kaushik Lakkaraju, 2014, Journal of chemical theory and computation.