Here we derive, implement, and apply equilibrium solvation-site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as entropies, enthalpies and solvation free energies. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

Equilibrium solvation site analysis without simulation

246th National Meeting (2013)

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