Force fields for classical molecular dynamics.
Force fields for classical molecular dynamics.
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DOI：
10.1007/978-1-62703-017-5_8
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发表时间：
2013-01-01
期刊：
影响因子：
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通讯作者：
Tieleman, D Peter
中科院分区：
文献类型：
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作者：
Monticelli, Luca;Tieleman, D Peter
本章综述了生物大分子分子建模中常用的分子力学力场的基本特征和基本原理。本文首先概述了历史背景，然后描述了经典的成对加性势能函数。我们介绍了非键相互作用的计算问题，这对带电大分子来说是特别重要的。然后介绍了不同的参数化哲学，然后是力场验证部分。最后，我们对经典力场的未来发展前景作了简要的概述。
In this chapter we review the basic features and the principles underlying molecular mechanics force fields commonly used in molecular modeling of biological macromolecules. We start by summarizing the historical background and then describe classical pairwise additive potential energy functions. We introduce the problem of the calculation of nonbonded interactions, of particular importance for charged macromolecules. Different parameterization philosophies are then presented, followed by a section on force field validation. We conclude with a brief overview on future perspectives for the development of classical force fields.