VMD在分子间相互作用教学中的应用——以丙氨酸二肽与水形成的氢键为例  

Application of VMD Software in Teaching Intermolecular Interactions:Hydrogen Bond Between ALAD and Water

作　　者：郑舒琳 钟容臻 代亚楠 蔡开聪[1,2] ZHENG Shu-Lin;ZHONG Rong-Zhen;DAI Ya-Nan;CAI Kai-Cong(College of Chemistry and Materials Science,Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering,Fujian Normal University,Fuzhou 350007,China;Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China)

机构地区：[1]福建师范大学化学与材料学院、福建省先进材料化工基础重点实验室,福建福州350007 [2]福建省理论与计算化学重点实验室,福建厦门361005

出　　处：《化学教育（中英文）》2022年第24期95-100,共6页Chinese Journal of Chemical Education

基　　金：国家自然科学基金(21103021);福建省高等学校新世纪优秀人才支持计划;福建师范大学2022年大学生创新训练计划项目;福建师范大学教学改革研究项目(I202002103)。

摘　　要：在“计算机在化学中的应用”课程教学中,借助VMD软件揭示溶液中丙氨酸二肽(ALAD)与水分子间存在的氢键作用及其对多肽分子结构的影响。课堂教学过程中将有机化学中抽象的氢键以三维立体动画的形式在课堂上展示,并在上机实践教学中引导学生从定性和定量的角度对多肽与水分子间的氢键相互作用机制进行解析,能够丰富教师课堂教学手段,深化学生宏微观探析、证据推理与模型认知的化学学科核心能力。The intermolecular hydrogen bonding interactions between ALAD and water molecules were revealed with the help of VMD software for the understanding of molecular structure of polypeptides during classroom teaching of application of computer in chemistry.It can show us the 3 D animation of hydrogen bonds,and decipher the hydrogen bond interactions between polypeptides and water molecules in qualitative and quantitative perspectives.Thus,teachers’teaching methods could be enriched,and students’core ability of chemistry such as macro identification and micro analysis,evidence-based reasoning and model cognition could be improved.

关 键 词：VMD软件 氢键 径向分布函数 空间分布函数 

分 类 号：O641.3-4[理学—物理化学] G642[理学—化学]