A refined cavity construction algorithm for the conductor-like screening model,Journal of Computational Chemistry

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A refined cavity construction algorithm for the conductor-like screening model
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-05-14 , DOI: 10.1002/jcc.25342
Andreas Klamt _{1,

2} , Michael Diedenhofen ₁

Affiliation

A cavity construction algorithm based on the triangulation of an iso‐surface is introduced as a new standard for dielectric continuum solvation calculations with the Conductor‐like Screening Model COSMO. It overcomes deficiencies which have become apparent for the original COSMO standard cavity, especially in concave regions of the molecular shaped cavity. The new standard, called FINE Cavity, is described in this article with several application examples. The earlier COSMO cavity construction algorithms are described for comparison. © 2018 Wiley Periodicals, Inc.

中文翻译：

一种用于类导体屏蔽模型的精细空腔构造算法

引入了一种基于等值面三角剖分的空腔构造算法，作为使用类导体筛选模型 COSMO 进行介电连续溶剂化计算的新标准。它克服了原始 COSMO 标准腔的明显缺陷，特别是在分子形腔的凹面区域。本文介绍了名为 FINE Cavity 的新标准，并附有多个应用示例。描述了早期的 COSMO 腔构造算法以进行比较。© 2018 威利期刊公司。

更新日期：2018-05-14

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