14 citations · 14 across the 2 of their papers we have counts for
3 papers
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
Felipe Silva Carvalho, Steven Ramsey, George M. Giambaşu +2
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD…
Application of the Alchemical Transfer and Potential of Mean Force Methods to the SAMPL8 Host-Guest Blinded Challenge
Solmaz Azimi, Joe Z. Wu, Sheenam Khuttan +3
We report the results of our participation in the SAMPL8 GDCC Blind Challenge for host-guest binding affinity predictions. Absolute binding affinity prediction is of central import…
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…