计算化学相关研究进展
Progress in Computational Chemistry
DOI: 10.12677/ISL.2018.24021, PDF,  被引量   
作者: 秦 宁, 闵 清：湖北科技学院药学院，湖北 咸宁；李 博, 马密霞：武汉工程大学，化学与环境工程学院，湖北 武汉；邵开元, 胡文祥：北京神剑天军医学科学院京东祥鹄微波化学联合实验室，北京
关键词: 计算化学；计算方法；分子结构；分子模拟；构效关系；虚拟现实；Computational Chemistry； Calculation Method； Molecular Structure； Molecular Simulation； Structure-Activity Relationship； Virtual Reality
摘要: 本文叙述了计算化学概念、计算方法及其在辅助药物分子设计、辅助材料设计和合成路线设计等方面的应用，展望了计算化学在化学相关领域以及虚拟现实等方面的应用前景。
Abstract: This paper describes the concepts of computational chemistry, calculation methods and application fields. It discusses its application in the auxiliary molecular design and structure-activity re-lationship of drugs and its auxiliary material design and synthetic route design, and it looks forward to its application prospects in the field of chemistry and virtual reality.
文章引用：秦宁, 闵清, 李博, 马密霞, 邵开元, 胡文祥. 计算化学相关研究进展[J]. 交叉科学快报, 2018, 2(4): 111-131. https://doi.org/10.12677/ISL.2018.24021

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