A Novel Charge Distribution Method for the Numerical Solution of the Poisson‐Boltzmann Equation
作者:
Jium‐Tyne Pan,
Wen‐Jiun Peng,
Thy‐Hou Lin,
期刊:
Journal of the Chinese Chemical Society
(WILEY Available online 1996)
卷期:
Volume 43,
issue 1
页码: 7-16
ISSN:0009-4536
年代: 1996
DOI:10.1002/jccs.199600002
出版商: WILEY‐VCH Verlag
关键词: Charge distribution;Grid mapping;Solvation energy
数据来源: WILEY
摘要:
AbstractA 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 redu
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