Phani Ghanakota

Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations

Heather A Carlson, Debarati DasGupta, Phani Ghanakota, 2019, J. Chem. Inf. Model..

Comparing pharmacophore models derived from crystallography and NMR ensembles

Heather A. Carlson, Phani Ghanakota, H. Carlson, 2017, Journal of Computer-Aided Molecular Design.

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Robert Abel, Gabriel Marques, Sathesh Bhat, 2020, J. Chem. Inf. Model..

Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces

Woody Sherman, Herman van Vlijmen, Thijs Beuming, 2018, J. Chem. Inf. Model..

Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems.

Heather A Carlson, Phani Ghanakota, H. Carlson, 2016, The journal of physical chemistry. B.