中文摘要：

运用量子化学计算和分子动力学模拟相结合的方法,理论研究了脲基四苯基锌卟啉衍生物（ZnUPP）及其石墨烯复合体系对腺嘌呤、鸟嘌呤、胞嘧啶和胸腺嘧啶等4种DNA碱基的包合作用.结果表明,ZnUPP能够通过氢键和金属配位作用包合碱基分子,形成稳定的包合物;石墨烯的片层结构在一定程度上限制了ZnUPP的无规则运动,提高了包合物的稳定性;ZnUPP与4种碱基的包合作用由大到小依次为鸟嘌呤、腺嘌呤、胞嘧啶、胸腺嘧啶.

英文摘要：

In this work, quantum chemistry calculations and molecular dynamics simulations are carried out for the inclusion complexation of zinc tetra-（2-ureido） phenyl porphyrin derivative （ZnUPP） and its gra- phene complex with four DNA bases. The results show that ZnUPP as the host molecule relies mainly on its ureido side chains and zinc ligand to form hydrogen bonds and metal coordination interaction with DNA bases, and to obtain the stable inclusion complexes. The graphene sheet can restrain the random motion of ZnUPP to some extent, and improves the stability of inclusion complexes. The inclusion complexation of ZnUPP toward four DNA bases is predicted in decreasing order as following, guanine, adenine, cytosine, and thymine.