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A Novel Charge Distribution Method for the Numerical Solution of the Poisson‐Boltzmann Equation
Author(s) -
Pan JiumTyne,
Peng WenJiun,
Lin ThyHou
Publication year - 1996
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199600002
Subject(s) - point particle , chemistry , poisson–boltzmann equation , grid , charge (physics) , charge density , poisson's equation , van der waals force , atom (system on chip) , radius , solvation , boltzmann equation , partial charge , statistical physics , molecule , quantum mechanics , physics , geometry , ion , mathematics , computer security , organic chemistry , computer science , embedded system
A charge distribution method to solve the linearized Poisson‐Boltzmann equation numerically through use of the finite difference method is proposed, The molecules are mapped by 1 and 0.25 Å grid systems. Each atom is modeled as a point charge and a weighted sum of point charge of every atom that is within its van der Waals radius with a grid point is assigned to the grid point. Depending on a charge distribution factor determined, the charge/grid (q/g) ratio calculated for every grid point inside a molecule can be fixed to a certain value. A grid size of the I Å grid is often fixed for mapping a small or large molecular system. Solvation energies for a group of small molecules calculated by the method arc comparable with those calculated by other methods and the grid energy calculated by the method is also reduced.