摘要
介绍了文献 [1]蛋白质构象模拟计算所用的经验力场和势函数 ,以及在分子动力学模拟过程中 ,为提高积分时间步长而采用的SHAKE方法。经验力场和势函数是进行蛋白质构象计算机模拟的基础 。
Force field and potential function for simulation of protein conformation in reference [1] are introduced in detail. The SHAKE method, which is to increase integral time step during molecular dynamics simulation is also shown. Force field and potential function are the foundation of simulation of protein conformation. And the SHAKE method is an efficient way to enhance computational velocity.
出处
《火灾科学》
CSCD
2001年第2期76-79,共4页
Fire Safety Science
基金
中国科学院知识创新工程试点资助项目
