化学学报 ›› 2000, Vol. 58 ›› Issue (12): 1504-1510. 上一篇    下一篇

研究论文

量子力学和分子力学组合方法及其应用

莫亦荣;Cristobal Alhambra;高加力   

  1. Department of Chemistry and Minnesota;Supercomputing Institute, University o Minnesota, 207;Pleasant Street, SE, minneapolis, MN
  • 发布日期:2000-12-15

莫亦荣 Cristobal Alhambra 高加力

Mo Yirong;Cristobal Alhambra ;Gao Jiali   

  • Published:2000-12-15

QM/MM组合方法在研究凝聚态中的化学反应及生物大分子的结构和活性之间的关系等方面已取得重要进展。这一方法的要点在于将大体系配分成几部分,根据需要对不同部分进行不同级别的处理,因此既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组合理论及其一些最新进展作一简单介绍,并以最近进行了几个工作为例说明QM、MM组合方法的应用。

关键词: 量子力学, 分子力学, 分子轨道理论, 乳清酸, 核苷, 磷酸盐, 脱羧酶, 乙醇脱氢酶

Combined quantum mechanism and molecular mechanism (QM/MM) has gained increased use in the study of chemical reactions in solution and in enzymes. In this method, a large molecular system is partitioned into a quantum mechanical region and a molecular mechanical region, such that only a small part of the system is treated explicitly by quantum mechanics, but still retains the effects of the surrounding environment. Consequently, combined QM/MM methods take advantage of the accuracy of quantum mechanics and computational efficiency of molecular mechanics. In this paper, we describe recent progresses in the development of novel combined QM/MM techniques, and summarize results of several applications to condensed phase chemistry and enzymology.

Key words: QUANTUM MECHANICS, MOLECULAR MECHANICS, MOLECULAR ORBITAL THEORY, OROTIC ACID, NUCLEOSIDE, PHOSPHATE, DECARBOXYLASE

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