Phani Ghanakota

发表

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

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

Incorporating Hotspot Mapping and Allostery in Structure Based Drug Design.

Phani Ghanakota, 2015 .

Identifying binding hot spots on protein surfaces by mixed‐solvent molecular dynamics: HIV‐1 protease as a test case

Katrina W. Lexa, H. Carlson, Phani Ghanakota, 2016, Biopolymers.

Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.

H. Carlson, Phani Ghanakota, 2016, Journal of medicinal chemistry.

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

Phani Ghanakota, Robert Abel, K. Leswing, 2020, J. Chem. Inf. Model..

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.

Daniel J. Sindhikara, Matthew J. Grisewood, Steven V. Jerome, 2020, Journal of chemical theory and computation.

Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.

H. Carlson, T. Cierpicki, Phani Ghanakota, 2021, Bioorganic & medicinal chemistry.

Substrate-Competitive Activity-Based Profiling of Ester Prodrug Activating Enzymes.

Brent R. Martin, H. Carlson, G. Amidon, 2015, Molecular pharmaceutics.

Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity.

Michael R. Green, V. Seshan, Phani Ghanakota, 2019, JCI insight.

Comparing pharmacophore models derived from crystallography and NMR ensembles

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

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

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

Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.

J. McElwee, Phani Ghanakota, Wenyan Miao, 2023, Journal of medicinal chemistry.

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.

Daniel J. Sindhikara, S. L. Dixon, Matthew J. Grisewood, 2021, Journal of chemical theory and computation.