CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.
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DOI：
10.1002/jcc.21367
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发表时间：
2010-03
影响因子：
3
通讯作者：
MacKerell, A. D., Jr.
中科院分区：
文献类型：
--
作者：
Vanommeslaeghe, K.;Hatcher, E.;Acharya, C.;Kundu, S.;Zhong, S.;Shim, J.;Darian, E.;Guvench, O.;Lopes, P.;Vorobyov, I.;MacKerell, A. D., Jr.
关键词：
广泛使用的CHARMM加性全原子力场包括蛋白质、核酸、脂质和碳水化合物的参数。在本论文中，CHARMM力场的药物样分子的扩展。由此产生的CHARMM通用力场（CGenFF）涵盖了生物分子和药物样分子中存在的广泛的化学基团，包括大量的杂环支架。力场背后的参数化哲学以牺牲可转移性为代价，专注于质量，实现集中在可扩展的力场上。统计数据的质量参数化，重点是实验验证。此外，参数化程序，在本文件中充分描述的模型系统，吡咯烷和3-苯氧基甲基吡咯烷的上下文中，将允许用户容易地扩展力场的化学基团，没有明确涵盖的力场，以及添加官能团和链接在一起的分子已经在力场。因此，CGenFF可以对药物-靶标相互作用进行“全CHARMM”模拟，从而将CHARMM力场的效用扩展到医学相关系统。
The widely used CHARMM additive all-atom force field includes parameters for proteins, nucleic acids, lipids and carbohydrates. In the present paper an extension of the CHARMM force field to drug-like molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a wide range of chemical groups present in biomolecules and drug-like molecules, including a large number of heterocyclic scaffolds. The parametrization philosophy behind the force field focuses on quality at the expense of transferability, with the implementation concentrating on an extensible force field. Statistics related to the quality of the parametrization with a focus on experimental validation are presented. Additionally, the parametrization procedure, described fully in the present paper in the context of the model systems, pyrrolidine, and 3-phenoxymethylpyrrolidine will allow users to readily extend the force field to chemical groups that are not explicitly covered in the force field as well as add functional groups to and link together molecules already available in the force field. CGenFF thus makes it possible to perform “all-CHARMM” simulations on drug-target interactions thereby extending the utility of CHARMM force fields to medicinally relevant systems.
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影响因子：
5.5
作者：
Hatcher, Elizabeth R.;Guvench, Olgun;MacKerell, Alexander D., Jr.
通讯作者：
MacKerell, Alexander D., Jr.
影响因子：
3
作者：
Guvench, Olgun;Greene, Shannon N.;Kamath, Ganesh;Brady, John W.;Venable, Richard M.;Pastor, Richard W.;Mackerell, Alexander D., Jr.
通讯作者：
Mackerell, Alexander D., Jr.
影响因子：
3
作者：
BROOKS, BR;BRUCCOLERI, RE;KARPLUS, M
通讯作者：
KARPLUS, M
影响因子：
4.4
作者：
FELLER, SE;ZHANG, YH;BROOKS, BR
通讯作者：
BROOKS, BR
影响因子：
3
作者：
Chen, IJ;Yin, DX;MacKerell, AD
通讯作者：
MacKerell, AD