A smooth permittivity function for Poisson-Boltzmann solvation methods
A smooth permittivity function for Poisson-Boltzmann solvation methods
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DOI：
10.1002/jcc.1032
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发表时间：
2001-04-30
影响因子：
3
通讯作者：
Nicholls, A
中科院分区：
文献类型：
--
作者：
Grant, JA;Pickup, BT;Nicholls, A
这项工作将连续光滑的介电常数函数引入Poisson-Boltzmann方法，用于模拟小分子和蛋白质的溶剂化。用高斯方法导出了描述体积排斥的介电常数函数。新方法允许在基于网格的技术中严格确定溶剂力。通过考虑小分子和大分子的一系列应用，证明了该方法的一般性。我们还给出了一个非常完整的网格误差的统计分析，并表明我们的基于高斯的方法的精度比标准技术有所提高。该方法已在一种名为ZAP的新代码中实现，该代码可供学术机构免费使用。(1)(C)2001 John Wiley&Sons，Inc.
This work introduces a continuous smooth permittivity function into Poisson-Boltzmann techniques for continuum approaches to modeling the solvation of small molecules and proteins. The permittivity function is derived using a Gaussian method to describe volume exclusion. The new method allows a rigorous determination of solvent forces within a grid-based technology. The generality of approach is demonstrated by considering a range of applications for small molecules and macromolecules. We also present a very complete statistical analysis of grid errors, and show that the accuracy of our Gaussian-based method is improved over standard techniques. The method has been implemented in a new code called ZAP, which is freely available to academic institutions.(1) (C) 2001 John Wiley & Sons, Inc.