Central in the variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon 2006] is an effective free-energy functional of all possible solute-solvent interfaces (i.e., dielectric boundaries). The VISM free energy couples together the solute surface energy, solute-solvent van der Waals interactions, and electrostatic contributions.  The level-set relaxation of such a free-energy functional determines numerically equilibrium conformations and minimum free energies of an underlying molecular system.  Comparisons with molecular dynamics simulations and experiments have demonstrated that the level-set VISM can capture important features of molecular solvation,  such as the hydrophobic interaction and dry-wet fluctuation between multiple equilibrium states.  This talk begins with a review of the initial success of the level-set VISM and continues to present new developments around the VISM.  These include: (1) the coupling of solute molecular mechanical interactions in the VISM;  (2) continuum electrostatics with nonuniform ionic sizes;  (3) the effective dielectric boundary forces; and (4) the solvent fluid fluctuations.  Both mathematical theory and numerical methods are discussed.  Applications to biological systems, such as host-guest system, are presented.  This is joint work mainly with Li-Tien Cheng, Zhongming Wang, Jianwei Che, Joachim Dzubiella, and J. Andrew McCammon.

Level-set variational implicit solvation: From dielectric boundary relaxation, to solute mechanical interactions, and to solvent fluid fluctuations

244th National Meeting (2012)

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