The variational implicit solvation model (VISM) has been developed recently and allows for an integrated treatment of apolar and polar interactions. VISM has been advanced to the point that simulations of proteins and their ligands are now possble, so that the method shows promise in drug discovery applications. In the area of explicit solvent simulations, Accelerated Molecular Dynamics (aMD) methods have been developed to enhance sampling by modifying the potential energy surface in ways that allow rigorous recovery of equilibrium properties corresponding to the original potential. aMD is remarkably effective in probing long-timescale fluctuations in explicitly solvated proteins and has already proven valuable in applications to drug discovery. More information can be found at http://mccammon.ucsd.edu/

Enhanced simulations with solvation: Implicit and explicit

248th National Meeting (2014)

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