修饰Cu，Zn超氧化物歧化酶的分子动力学模拟

MOLECULAR DYNAMIC SIMULATION OF MODIFIED COPPER, ZINC SUPEROXIDE DISMUTASE

使用分子力学和分子动力学方法建造并优化月桂酸修饰Ｃｕ，Ｚｎ超氧化物歧化酶的结构，优化结果与晶体结构数据之间骨架均方根偏差０．１７０ｎｍ．并在溶剂存在的条件下，对修饰酶进行了分子动力学模拟和构象分析，讨论了其结构与性能的关系，认为月桂酸修饰链无序性带来的熵效应是提高修饰酶稳定性的主要原因．

The structure of lauric acid modified copper, zinc superoxide dismutase was built and minimized using molecular mechanics and molecular dynamics. The root mean square differences of backbone between minimized modified molecule and x-ray result is 0. 170nm.The dynamics simulation of modified enzyme was carried out in the presence of solvent.The relationship between structure and activity was analyzed. It was considered the entropy effect which was brought by the side chain of lauric acid patched to the enzme had the main role of increasing the stability of modified enzyme.