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一种被称为定向微扰构象分析(Derected Perturbation Conformational Analysis)的新的计算技术己被发展并用于蛋白质模型组建和结构功能研究,所设计的算法可以执行对生物大分子势能表面的有效地局部搜寻,它可被用于从一个初始的或试用结构出发通过低能过渡态结构确定多重能量极小构象。该算法包含了对由多个非谐势能表面的自由度所描述的系统的稳定过渡态优化的一些改进,与N-acetyl,N’methyldeca-L-alaninamide的标准分子动力学模拟的结果相比,该算法已被证明在从一个给定的试用结构出发产生交替的平衡结构中是有效的。
A new computational technique, called Derected Perturbation Conformational Analysis, has been developed and used for protein model building and structural function research, and the algorithm is designed to perform an efficient partial mapping of potential surfaces of biological macromolecules Search, it can be used to determine multi-energy minima conformations from an initial or pilot structure through a low-energy transition state structure. The algorithm contains some optimizations for the system’s stable transition states described by the degrees of freedom of multiple non-harmonic potential surfaces compared to the results of standard molecular dynamics simulations of N-acetyl, N’methyldeca-L-alaninamide , The algorithm has proven to be effective in generating alternating equilibrium structures starting from a given trial structure.