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。
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.
作者
秦宁
闵清
李博
马密霞
邵开元
胡文祥
Ning Qin;Qing Min;Bo Li;Mixia Ma;Kaiyuan Shao;Wenxiang Hu(School of Pharmacy, Hubei University of Science and Technology, Xianning Hubei;Jingdong Xianghu Microwave Chemistry Union Laboratory, Beijing Excalibur Space Military Academy of Medical Sciences, Beijing;School of Chemistry and Environmental Engineering, Wuhan Institute of Technology, Wuhan Hubei;Space Systems Division, Strategic Support Troops, Chinese People’s Liberation Army, Beijing)
出处
《交叉科学快报》
2018年第4期111-132,共22页
Interdisciplinary Science Letters
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
