Design of a next generation force field: The X-POL potential
Design of a next generation force field: The X-POL potential
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DOI：
10.1021/ct700167b
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发表时间：
2007-11-01
影响因子：
5.5
通讯作者：
Gao, Jiali
中科院分区：
文献类型：
--
作者：
Xie, Wangshen;Gao, Jiali
基于电子结构的极化方法，称为-的X-POL势，已被描述的目的是建立一个经验力场模拟多肽。X-POL势是一种量子力学模型，其中内部的键合相互作用完全由电子结构理论表示，并增加了一些经验扭转项。非键的相互作用是由一个迭代的，结合量子力学和分子力学的方法，其中的分子力学部分电荷来自于单个片段的分子波函数建模。本文以小分子模型化合物为例，说明了这种基于电子结构的力场的可行性。一种方法已被开发用于分离多肽链成肽单元，其参数化程序中的X-POL电位记录和测试甘氨酸二肽。我们设想，下一代的生物分子聚合物模拟力场将开发基于电子结构理论，它可以充分定义和治疗多体极化和电荷离域效应。
An electronic structure-based polarization method, called-the X-POL potential, has been described for the purpose of constructing an empirical force field for modeling polypeptides. The X-POL potential is a quantum mechanical model, in which the internal, bonded interactions are fully represented by an electronic structure theory augmented with some empirical torsional terms. Nonbonded interactions are modeled by an iterative, combined quantum mechanical and molecular mechanical method, in which the molecular mechanical partial charges are derived from the molecular wave functions of the individual fragments. In this paper, the feasibility of such and electronic structure based force field is illustrated by small model compounds. A method has been developed for separating a polypeptide chain into peptide units, and its parametrization procedure in the X-POL potential is documented and tested on glycine dipeptide. We envision that the next generation of force fields for biomolecular polymer simulations will be developed based on electronic structure theory, which can adequately define and treat many-body polarization and charge delocalization effects.