A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

被引：180

作者：

Guthrie, J. Peter ^{[1
]}

机构：

[1] Univ Western Ontario, London, ON N6A 3K7, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 14期

关键词：

HYDRATION FREE-ENERGIES; PREDICTIONS;

D O I：

10.1021/jp806724u

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement.

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收藏

页码：4501 / 4507

页数：7

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