摘要
邻香兰素二肽息夫碱配合物可以作为辅酶Ｂ６的模型化合物。采用ＳＹＢＹＬ６３分子模拟软件包中分子力学（随机构象搜索）和分子动力学（模拟退火）两种方法，分别对合成的５个邻香兰素二肽息夫碱Ｃｏ（Ⅱ）配合物分子构象进行研究。结果表明，用分子力学随机构象搜索所得配合物的最低能量构象与用动力学模拟退火方法所得最低能量构象基本一致，其配位环境与波谱分析结果亦相吻合，为功能配合物的分子模拟提供了有益的启示和帮助。
Complexes of shiff base derived from dipeptides and o vanillin may be served as model compounds of coenzyme B 6.The conformations of five Co(Ⅱ) complexes of shiff base derived from dipeptides and o vanillin were studied by using molecular mechanism (random search) and molecular dynamics (simulated annealing) analysis approach in SYBYL 6 3 package .The minimized conformations of complexes located by random search are in good agreement with those found by simulated annealing, and the coordinate environments of the complexes are also consistent with spectra analysis. It is a meaningful attempt for molecular modelling of functional complexes.
出处
《计算机与应用化学》
CAS
CSCD
1999年第2期89-92,共4页
Computers and Applied Chemistry
基金
天津市二十一世纪青年基金
关键词
邻香兰素二肽
辅酶B6
席夫碱
二肽
配合物
o Vanillin, Dipeptide, Conformation, Random search, Simulated annealing, Molecular modelling
