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physics.chem-ph2026
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…
physics.chem-ph2021★ 14 cited
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…