RUI: Collaborative Research: CDS&E: Theory and methods for implicit molecular solvation in ligand and ion binding

The 3D reference interaction site mode (3D-RISM) of solvation is a potentially powerful tool for molecular modeling but its use is hampered by computational cost due to the limitations of current methodologies and CPU hardware. The long-term goal of this research is to create accurate, efficient solvation models for molecular modeling. The objectives of this proposal are to decrease t...

CDS&E: Fast, Accurate Molecular Solvation Theory for Multiscale Modeling

Tyler Luchko of California State University, Northridge, is supported by an award from the Chemical Theory, Models and Computational methods program in the Chemistry division to develop methods for large-scale molecular simulations. The Computational and Data-Enabled Science and Engineering (CDS&E) Program in the Division of Advanced Cyber Infrastructure contributes to the award. Computational modeling is frequently used to...