We introduce a phase-field variational implicit solvent approach to the  biomolecular solvation. Such an approach is based on the minimization  of a free-energy functional of order parameters that are close to 0 in  the solvent region and to 1 in the solute region with a sharp transition  between the two regions.  Solute surface energy, solute-solvent van der  Waals interactions, and the electrostatic energy are coupled together  in the free-energy functional.  In such a model, explicit numerical  tracking of sharp boundaries is avoided, and system fluctuations can be  included in the order parameters.  Using the mathematical notion of  Gamma-convergence, we justify rigorously that the phase-field model  approaches to the sharp-interface variational implicit solvent model as  the transition layer becomes infinitesimally thin.  We develop efficient  numerical methods for solving the phase-field equations to relax an  underlying molecular system.  Our numerical tests demonstrate that our  model and methods can capture many important properties of molecular  solvation.  This is joint work mainly with Bo Li and J. Andy McCammon.

Phase-field variational implicit solvent modeling of biomolecular solvation

244th National Meeting (2012)

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