Accelerated Molecular Dynamics (aMD) evolved from earlier methods designed to enhance sampling by modifying the potential energy surface in ways that allow rigorous recovery of equilibrium properties corresponding to the original potential. aMD has proven remarkably effective in probing long-timescale fluctuations in explicitly solvated proteins and in applications to drug discovery. A complementary approach, the variational implicit solvation model (VISM), has also been developed recently, and also shows promise in drug discovery applications.  More information can be found at http://mccammon.ucsd.edu/

Advances in explicit and implicit solvation methods

248th National Meeting (2014)

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