虚拟仿真技术在电解锰生产与教学中的实践及应用  

Practice and application of virtual simulation technology in production and teaching of electrolytic manganese

作　　者：曹占芳[1,2] 王帅 黄家琦[1] 钟宏 罗文钘 宁叶玲[1] CAO Zhangfang;WANG Shuai;HUANG Jiaqi;ZHONG Hong;LUO Wenxing;NING Yeling(State Key laboratary of NBC protection for clivilian,Beijing,102205,China)

机构地区：[1]中南大学化学化工学院,湖南长沙410083 [2]锰资源高效清洁利用湖南省重点实验室,湖南长沙410083

出　　处：《计算机与应用化学》2018年第7期573-578,共6页Computers and Applied Chemistry

基　　金：国家科技支撑计划(编号:2015BAB17B01);国家自然科学基金(编号:21776320,21376273);湖南省科技计划(编号:2016TP1007)

摘　　要：我国是锰、铜、锌、铝等金属生产及消费大国,然而电解及电沉积过程周期长、电流大危险性高,十分有必要对其进行虚拟仿真,以便于生产的学习或培训。虚拟仿真作为高等教育信息化建设的重要内容,是一种采用虚拟现实技术在计算机上建立虚拟仿真实验室环境,从而提供可操作的虚拟实验过程平台,是学科专业与信息技术深度融合的产物。本文首次采用Autodesk 3ds Max 2012进行三维建模,利用Unity 3D 5.3.4进行场景构建、虚拟漫游、UI交互等方式对电解锰过程进行了虚拟仿真。仿真系统分为生产原理介绍、设备简介和过程仿真三大部分。利用该仿真系统,不仅可以充分展示电解锰的生产场景,了解电解锰微观过程,而且可以对电解锰生产进行数值仿真。该项目的成功实施,对电解铝、电解锌、电解铜等高危过程虚拟仿真的开发,提供了一种有益探索和借鉴。Intermolecular interaction modeling following with virtual screening is one of the important tools for molecular design to generate higher-active ligands. In this paper,a virtual mutant library was constructed,and a method to screen affibodies with higher-affinity has been studied by using this tool. At first simulating molecular docking between toxin molecule compound and affibody targets by computer programming was utilized to analyze the interaction model and to determine the key residue sites,then one-point and saturation mutation were designed in these sites so that mutational sites and trend were defined. At last the virtual mutant library was constructed by investigating the information on the interaction model of the compounds and on the virtual mutations. Thus,potential affibodies with the best binding activity can be quickly screened by the way of virtual mutation. This study about molecular docking and virtual screening has important significance of practical utilization and theoretical instruction to improve the efficiency in the research of neotype antibodies.

关 键 词：化工系统工程 电解锰 虚拟仿真 

分 类 号：G642[文化科学—高等教育学]