摘要
溶液体系中的一些化学行为、生物大分子的结构性能,已经成为很多理论研究的重点.在用分子力场来处理溶液体系的时候由于没有考虑电子的运动,所以在很多力场中,原子间的化学键必须确定,以确保在模拟过程中化学键不会破坏或生成.而如果用基于B-O近似的量化计算来处理溶液体系,由于计算过于耗时而不能处理太大的体系使得量化计算的方法受到了限制.于是产生了QM/MM的组合方法,并且在研究凝聚态中的化学反应和生物大分子尤其是酶催化反应的机理等方面有着广泛的应用,也取得了很大的进展.这一方法的优点是利用了量子力学的精确性,又利用了分子力学的高效性.对QM/MM组合理论及其发展历史进行简单的介绍,并对其应用作一些介绍.
Till now, theoretical research has focused on some chemical behaviors, structural properties of biomacromolecules in solutions. When the molecular force field was used to treat solution systems, not considering the movement of electrons, in many force fields the chemical bonds between atoms must be confirmed to make sure that they can＇ t be destroyed or formed in modeling procedure. Using quantum chemical calculation based on B-O approximation to treat solution systems, because it can consume much more resources, this method can＇ t treat large systems, which restricts the application of quantum chemical calculations. Moreover the hybrid QM/MM method has been widely used in research of chemical reaction in condense phase and biologic macromolecules especially the mechanisms of enzyme catalysis reactions, which has developed rapidly and takes advantage of the accuracy of QM method and high efficiency of MM method. This article will describe a brief introduction of the principle and development history of QM/MM method and give some application introductions.
基金
ProjectsupportedbytheNationalNaturalScienceFoundationofChina(20332022
20472079).
关键词
QM/MM
赝势场
广义杂化轨道理论
连接原子法
经验价键理论
分子轨道价键理论
INIOM
QM/MM, Pseudopotential, Generalized Hybrid Orbital principle, Linking atom method, Empirical valence bond principle, Molecular orbital valence bond principle, INIOM
