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分子模拟在化学、物理、生物、材料等多学科的发展中起着越来越重要的作用。然而,受到当前计算机处理速度的限制,分子模拟计算所能够达到的时间尺度同实验或实际应用中要求的时间尺度相比还存在着巨大的差距。增强抽样方法的发展和应用可以有效地拓宽分子模拟所能研究体系的时间尺度,极大地提高分子模拟的热力学和动力学计算能力。本文中先简单介绍增强抽样方法的发展以及几类增强抽样方法的优缺点,然后重点介绍了我们研究组所发展的温度积分抽样方法(integrated tempering sampling,ITS)的基本思路及其在蛋白质折叠研究中的应用。文章最后总结了增强抽样方法发展的新需求,同时也对此研究方向的广阔发展前景进行了展望。
Molecular modeling plays an increasingly important role in the development of multi-disciplines such as chemistry, physics, biology and materials. However, due to the limitations of the current computer processing speed, there is still a huge gap between the time scales that can be achieved by molecular simulation calculations and the time scales required by experiments or practical applications. Enhancing the development and application of sampling methods can effectively broaden the time scale of the system that can be studied by molecular simulation and greatly improve the thermodynamics and kinetic calculation ability of molecular simulation. In this paper, we briefly introduce the development of enhanced sampling methods and the advantages and disadvantages of several enhanced sampling methods. Then we focus on the basic ideas of integrated tempering sampling (ITS) developed by our research group and their applications in protein folding research In the application. Finally, the article summarizes the new demand for enhancing the development of sampling methods, and also prospects the broad prospects of this research.