Variational implicit-solvent modeling and the level-set computation
of biomolecular structures and interactions
Part II: The level-set method
Professor Li-Tien Cheng
Department of Mathematics
UC San Diego
Abstract
Understanding biomolecules---their structures, dynamics, and
interactions with solvent---is essential to revealing mechanisms
and functions of biological systems. While
atomistic simulations that treat both solvent and solute molecules
explicitly are usually more accurate, implicit or continuum solvent models for
biomolecules are far more efficient. With an implicit solvent, the free energy
and structure of an underlying solvation system is described through the
solute particles and the interface that separates the solutes and solvent.
Dzubiella, Swanson and McCammon [Phys. Rev. Lett.104, 527 (2006)
and J. Chem. Phys. 124, 084905 (2006)] developed a class of variational
implicit-solvent models. Central in these models is a free-energy
functional of all admissible solute-solvent interfaces, coupling both
nonpolar and polar contributions of an underlying system.
An energy-minimizing interface then defines an equilibrium solute-solvent
interface. Cheng et al. [J. Chem. Phys.
127, 084503 (2007)] developed a robust level-set method for numerically capturing
such interfaces.
In this talk, I will begin with a brief introduction
of the level-set method. I will then give details of the application
of this method to the implicit-solvent computation of nonpolar molecules.
Finally, I will present some new results on the coupling of the
level-set method with molecular mechanics for implicit-solvent modeling of
molecules.
This is joint work with
Jianwei Che, Joachim Dzubiella, Bo Li, J. Andy McCammon, and Yang Xie.
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