关键词: 二肽, 长链化合物, 构象, 量子化学, 分子动力学, 分子设计

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 L~3 may lead to special biological functions. The analysis provides valuable information for drug design. The calculated results by PM~3 method show that the hole of negative charge in molecule easily combines with an acceptor within the molecule.

Key words: DIPEPTIDE, LONG CHAIN COMPOUND, CONFORMATION, QUANTUM CHEMISTRY, MOLECULAR DYNAMICS, MOLECULAR DESIGN