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分子模拟作为近年发展起来的一门综合性的计算化学技术,越来越受到油田化学、催化剂研制、高分子设计及化学工程等领域的广泛重视。它与实验技术一起成为研究木素分子结构、性质及生物合成机理的有效工具。文章介绍包含分子力学法、分子动力学法和量子力学法在内3种常用的分子模拟方法并综述其在木素研究中的应用,同时指出分子模拟的不足及其发展方向。
As a comprehensive computational chemistry developed in recent years, molecular simulation has been paid more and more attention in the field of oilfield chemistry, catalyst development, polymer design and chemical engineering. Together with experimental techniques, it has become an effective tool for studying the molecular structure, properties and biosynthesis mechanisms of lignin. In this paper, three commonly used methods of molecular modeling including molecular mechanics, molecular dynamics and quantum mechanics are introduced and their applications in lignin research are summarized. At the same time, the deficiency of molecular simulation and its development direction are pointed out.