量子力學/分子力學計算方法於生物轉化反應上的應用

The applications of combined quantum mechanical/molecular mechanical approaches in biotransformation reactions

趙建華(Jian-Hua Zhao) ； 劉宣良(Hsuan-Liang Liu)

《化學》 64卷3期 (2006/09) Pp. 343-352

https://doi.org/10.6623/chem.2006026

摘要

利用理論的方法模擬酵素反應在過去十年來有著快速的發展，特別引人矚目的QM/MM組合方法提供了原子尺度下酵素催化反應的原貌。這一方法在研究化學反應和生物巨分子時，尤其是酵素催化反應的機制方面有著廣泛的應用。它的優點是結合了量子力學的精確性及分子力學的高效性。本文將針對QM/MM組合理論和發展進行簡單的說明，並對其應用作一些介紹。

關鍵字

酵素竑應 ； QM/MM ； 催化

並列摘要

Theoretical methods to simulate the enzymatic reactions have been rapidly developed during the past decade. In particular, the hybrid quantum mechanical/molecular mechanical (QM/MM) method provides the nature of enzymatic catalysis at the atomistic level. Such kind of method has been widely adopted in the fields of chemical reaction and biological macromolecules, especially the mechanisms of enzymatic catalysis. It has the advantages of high accuracy from the QM method and high efficiency from the MM method. This short review provides a brief introduction of the principle and development of the QM/MM method and gives some examples of its applications.

並列關鍵字

enzymatic reaction ； quantum mechanical/molecular mechanical (QM/MM) ； catalysis