On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"

被引：157

作者：

Klamt, Andreas ^{[1
,2
]}

Mennucci, Benedetta ^{[3
]}

Tomasi, Jacopo ^{[3
]}

Barone, Vincenzo ^{[4
,5
]}

Curutchet, Carles ^{[6
]}

Orozco, Modesto ^{[7
,8
,9
]}

Luque, F. Javier ^{[10
,11
]}

机构：

[1] COSMOl GmbH&COKG, D-51381 Leverkusen, Germany

[2] Univ Regensburg, Dept Phys & Theoret Chem, D-93040 Regensburg, Germany

[3] Univ Pisa, Dept Chem, I-56126 Pisa, Italy

[4] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[5] IPCF CNR, I-56100 Pisa, Italy

[6] Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada

[7] Inst Recerca Biomed, Mol Modeling & Bioinformat Unit, Barcelona 08028, Spain

[8] Barcelona Supercomp Ctr, Dept Life Sci, Barcelona 08034, Spain

[9] Univ Barcelona, Fac Biol, Dept Bioquim, E-08028 Barcelona, Spain

[10] Univ Barcelona, Dept Phys Chem, Fac Pharm, E-08028 Barcelona, Spain

[11] Univ Barcelona, Inst Biomed, Fac Pharm, E-08028 Barcelona, Spain

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2009年 / 42卷 / 04期

关键词：

ENERGIES; FORMALISM; MOLECULES; SOLVENTS;

D O I：

10.1021/ar800187p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：489 / 492

页数：4

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