Upon ligand binding, solvent molecules around the binding pocket and the ligand become displaced or rearranged.  These desolvation energies can be a significant portion of the total binding energy, and thus represent opportunities for ligand design.  Computing desolvation energetics typically requires lengthy simulations, but this talk presents a fast and easy-to-use method (3D-RISM) which computes desolvation energies in minutes, without using explicit simulations.  Application to ligand optimization is demonstrated using case studies.

Exploiting solvent effects in drug design and optimization

247th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.