Molecular Mechanics

被引：87

作者：

Vanommeslaeghe, Kenno ^{[1
]}

Guvench, Olgun ^{[2
]}

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

机构：

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

[2] Univ New England, Coll Pharm, Dept Pharmaceut Sci, Portland, ME 04103 USA

来源：

CURRENT PHARMACEUTICAL DESIGN | 2014年 / 20卷 / 20期

基金：

美国国家科学基金会;

关键词：

Molecular mechanics; force fields; structure-based drug design; VAN-DER-WAALS; POLARIZABLE FORCE-FIELD; PROTEIN-STRUCTURE SIMULATIONS; POTENTIAL-ENERGY LANDSCAPE; HYDROGEN-BOND INTERACTIONS; LENNARD-JONES PARAMETERS; HYDRATION FREE-ENERGIES; DEPENDENT DNA-STRUCTURE; PARTIAL ATOMIC CHARGES; COARSE-GRAINED MODELS;

D O I：

10.2174/13816128113199990600

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Molecular Mechanics (MM) force fields are the methods of choice for protein simulations, which are essential in the study of conformational flexibility. Given the importance of protein flexibility in drug binding, MM is involved in most if not all Computational Structure-Based Drug Discovery (CSBDD) projects. This paper introduces the reader to the fundamentals of MM, with a special emphasis on how the target data used in the parametrization of force fields determine their strengths and weaknesses. Variations and recent developments such as polarizable force fields are discussed. The paper ends with a brief overview of common force fields in CSBDD.

引用

页码：3281 / 3292

页数：12

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