当多肽分子遇见二维材料——分子间氢键作用解析  

When Polypeptides Meet 2D Materials:Deciphering Intermolecular Hydrogen Bonding Interactions

作　　者：何佳妮 郑舒琳[1,2] 钟容臻 蔡开聪 HE Jia-Ni;ZHENG Shu-Lin;ZHONG Rong-Zhen;CAI Kai-Cong(Fujian Normal University,College of Chemistry and Materials Science,Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering,Fuzhou 350117,China;Xiamen University,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350117 [2]厦门大学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）》2024年第2期121-126,共6页Chinese Journal of Chemical Education

基　　金：中国化学会化学教育学科委员会基础教育“十四五”规划2022年度课题(HJ2022-0009);福建师范大学教学改革研究项目(I202201108);福建师范大学大学生创新创业训练计划(s202210394017)。

摘　　要：在“计算机与应用化学”的课堂教学中借助Gaussian软件阐明3种不同端基的丙氨酸二肽和氮化石墨烯分子间存在的氢键作用。通过对原子间距、电荷分布与静电势的分析,引导学生认识氢键形成的机制,加深其对氢键本质的理解,致力于培养跨学科综合型创新人才。Gaussian software was introduced for the demonstration of inter-molecular hydro-gen bonding interactions between alanine dipeptide(with three different terminal groups)and ni-trogenated graphene in class teaching of"Computers and Applied Chemistry"course.The ob-tained atomic distances,charge distributions and electrostatic potentials show the forming mecha-nism of hydrogen bond to students,enhance their understanding about the nature of hydrogen bond,and thus cultivate inter-disciplinary and innovative talents.

关 键 词：Gaussian软件 氢键 电荷分布 静电势 

分 类 号：O641.2-4[理学—物理化学] G642[理学—化学]