摘要
运用能量优化和随机动力学模拟了高温下环状五肽的构象 ,通过能量优化产生粗结构 ,实现了对此粗结构的随机动力学模拟。结果表明 ,对本文的研究对象 ,该模拟方法是高效合理的 ,该方法提供了一种生物分子结构和功能研究的新思路 ,模拟结果对从分子水平上揭示高温环境下生物分子的空间结构提供了理论依据 。
Energy minimization and stochastic dynamics simulation of cyclic penta-peptide at high temperature was carried out. Starting from the structure obtained from energy minimization, a spatial structure of the cyclic penta-peptide was calculated by stochastic dynamics. The results showed that the simulation method is efficient and possible for the object of our study. At the same time, the method can apply to study the relation between structure and function of protein. The simulation results present a theoretical foundation on biomolecular spatial structure in high temperature environment. The work is valuable to protein engineering and molecular design. +
出处
《火灾科学》
CSCD
2000年第4期45-50,共6页
Fire Safety Science
关键词
温度
能量优化
分子模拟
环状五肽构象
火灾
temperature
energy minimization
stochastic dynamics
molecular simulation
