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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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