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采用动态蒙特卡洛模拟(Dynamical Monte Carlo,DMC)对不同螺旋结构的类蛋白质分子穿越管道的动力学过程进行了研究.计算了不同螺旋能参数下类蛋白质链的传输时间,传输成功率,管道内单体数目,形状因子<δ>,均方位移g等.结果发现螺旋能较小的链传输时间较短,变化不明显,而螺旋能较大的链随着螺旋能的增强传输时间迅速增大.计算表明相同类型的分子链其传输成功率随着电场的增大而减小.而对于不同螺旋结构的链,螺旋能参数εh=0的链传输成功率最大,达到80%左右,略小于自避链;而εh=-0.5的类蛋白质链传输成功率突然减小.随着螺旋能的增强,传输成功率又开始增大.另外的计算表明自避链的传输过程比类蛋白质链平稳.<δ>在传输过程中的变化都存在了最大值,说明链在传输时有一个最松散的构象.对于均方位移的计算得到εh=0的链均方位移变化最快,说明传输过程中扩散最快.同时发现εh=-3.0的链比εh=-1.5的链均方位移扩散快.形状因子和均方位移的趋势均能很好的解释不同螺旋参数下的类蛋白质链不同的传输性质.这些研究对生物大分子的输运行为有一定的指导意义.
Dynamical Monte Carlo (DMC) was used to study the dynamic process of protein-like molecules with different helical structure through the pipeline.The transmission time, transmission success rate, The number of internal monomers , the shape factor <δ>, the mean square displacement g, etc. The results showed that the transmission time of the smaller helix can be shortened and the change is not obvious, while the larger helix can increase with the helical energy The transfer time increases rapidly.The calculation shows that the transmission success rate of the same type of molecular chain decreases with the increase of the electric field.However, for the chains with different helical structures, the success rate of chain transmission with helical energy parameter εh = 0 is the largest, reaching 80 %, Slightly less than the self-avoidance chain; while the εh = -0.5 class protein chain suddenly decreased the success rate of transmission .With the helical energy enhancement, transmission success rate began to increase .In addition, the calculation of The transfer process is more stable than that of the protein-like protein chain. <Δ> has the largest change in the transmission, indicating that the chain has the most loose conformation at the time of transmission. For the mean square shift, the mean square of εh = 0 Displacement changes fastest, indicating transmission The fastest diffusion in the process.It was also found that the chains of εh = -3.0 had a faster diffusion than those of εh = -1.5.The shape factors and the trend of mean square displacement could explain the different types of protein chains under different helical parameters Of the transmission properties of these studies on the transport of biological macromolecules have some guiding significance.