Preserving the Integrity of Empirical Force Fields

被引：11

作者：

Orr, Asuka A. ^{[1
]}

Sharif, Suliman ^{[1
]}

Wang, Junmei ^{[2
,3
]}

MacKerell, Alexander D., Jr. ^{[1
]}

机构：

[1] Univ Maryland, Dept Pharmaceut Sci, Baltimore, MD 21201 USA

[2] Univ Pittsburgh, Dept Pharmaceut Sci, Pittsburgh, PA 15261 USA

[3] Univ Pittsburgh, Computat Chem Genom Screening Ctr, Pittsburgh, PA 15261 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2022年 / 62卷 / 16期

关键词：

EFFICIENT GENERATION; ATOMIC CHARGES; AM1-BCC MODEL; CHARMM; PARAMETERS; MOLECULES; UPDATE; AUTOMATION; SOLVATION; MECHANICS;

D O I：

10.1021/acs.jcim.2c00615

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Generalized force fields (FFs) act as extensions to biomolecular FFs to provide a wide coverage of organic molecules. However, their precise application to an arbitrary molecule presents a separate challenge. We show that MATCH assigns different atom types and bonded and nonbonded parameters than CGenFF, and the AM1-BCC charge model, commonly used with GAFF/GAFF2, does not exactly reproduce the performance of the RESP charge model. The results indicate the need for caution when employing FFs to ensure their integrity with respect to their implementation and validation.

引用

页码：3825 / 3831

页数：7

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