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连续溶剂化方法的性能。对“通用溶剂化建模方法”的评论。

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

机构信息

COSMOlogic GmbH&COKG, Burscheider Str. 515, 51381 Leverkusen, Germany.

出版信息

Acc Chem Res. 2009 Apr 21;42(4):489-92; discussion 493-7. doi: 10.1021/ar800187p.

Abstract

In a recent Account, Cramer and Truhlar presented a comparison between the SM8 method and standard versions of other continuum solvation models implemented in widely available quantum mechanical programs. In that Account, the SM8 model was found to lead to "considerably smaller errors for aqueous and nonaqueous free energies of solvation for neutrals, cations, and anions, with particularly good performance for nonaqueous data". Here, we demonstrate that competing solvation methods are indeed as accurate as the SM8 method, if they are applied with the same rigor.

摘要

在最近的一篇报道中,Cramer 和 Truhlar 对 SM8 方法与其他在广泛使用的量子力学程序中实现的标准连续体溶剂化模型进行了比较。在该报道中,SM8 模型被发现“对中性、阳离子和阴离子的水相和非水相溶剂化自由能产生的误差要小得多,对于非水数据的表现尤其出色”。在这里,我们证明,如果采用相同的严谨性,竞争的溶剂化方法确实与 SM8 方法一样准确。

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