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蛋白质分子和界面之间的作用在药物输送以及生物分离等领域至关重要。利用分子动力学模拟考察蛋白质分子在界面附近的行为是最近10年研究的热点。在早期的工作中,Wang等发现同电荷离子交换介质可用于辅助蛋白质复性,但其机理不甚明确。在利用分子动力学模拟研究其分子机理时发现,不同静电作用力参数对模拟结果有直接的影响。因此,通过全原子分子动力学模拟考察不同静电参数条件对模拟结果的影响,展示此过程的构象和能量变化,分析了造成结果差异的原因。研究结果揭示了不同静电参数对模拟结果的影响,为进一步研究蛋白质在界面表面的行为奠定了一定的理论基础。
The role of protein molecules and interfaces is crucial in areas such as drug delivery and biological separation. Using molecular dynamics simulation to investigate the behavior of protein molecules in the vicinity of the interface has been a hot topic in recent 10 years. Earlier work, Wang et al. Found that the same charge ion exchange media can be used to assist protein refolding, but the mechanism is not clear. When using molecular dynamics simulation to study its molecular mechanism, it was found that the parameters of different electrostatic forces have a direct impact on the simulation results. Therefore, all-atom molecular dynamics simulations were used to investigate the influence of different electrostatic parameters on the simulation results. The conformational and energy changes of this process were also revealed. The reasons for the differences were also analyzed. The results revealed the influence of different electrostatic parameters on the simulation results, which laid a theoretical foundation for further study of the protein surface behavior at the interface.