Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation
نویسندگان
چکیده
منابع مشابه
Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation
Central in the variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett.2006, 96, 087802 and J. Chem. Phys.2006, 124, 084905] of molecular solvation is a mean-field free-energy functional of all possible solute-solvent interfaces or dielectric boundaries. Such a functional can be minimized numerically by a level-set method to determine stable equilibrium confo...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct200647j