2 papers
physics.bio-ph2019
Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes
Rajat Kumar Pal, Steve Ramsey, Satishkumar Gadhiya +5
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present…
q-bio.BM2018
Combining Alchemical Transformation with Physical Pathway to Accurately Compute Absolute Binding Free Energy
Nanjie Deng, Lauren Wickstrom, Emilio Gallicchio
We present a new method that combines alchemical transformation with physical pathway to accurately and efficiently compute the absolute binding free energy of receptor-ligand comp…