新型二肽类长链状化合物的分子动力学和量子化学研究

Molecular Dynamics and Quantum Chemical Study of New Long - Chain Dipeptides

用分子动力学方法对5种新型肽类长链状化合物进行了构象研究,所得结果证明我们的构象搜索方法有效.分子L_3内的芳环堆积作用使整个分子具有特殊结构,这种结构特征可能使其具有特殊生物功能,该结果为药物分子设计提供了有用的信息.量子化学计算表明分子内形成的负电荷空穴,将使其易与受体结合.

In this paper, random conformation search using molecular dynamics performed on five new long- chain dipeptides is reported. The computational results show that our theoretical method is very efficient in finding the preferential conformations. The stocking action of aromatic ring of the molecule L3 may lead to special biological functions. The analysis provides valuable information for drug design. The calculated results by PM3 method show that the hole of negative charge in molecule easily combines with an acceptor within the molecule.