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本书通过众多例子和插图，面向研究生、数学家和实践中的计算科学家，提供了如何为从肽类到蛋白质、从RNA到DNA，再到分子传感器和分子聚集等不同分子系统构建MSM的数学背景概述。本书弥合了分子动力学数学研究与其在现实分子系统中的实际应用之间的差距，为读者提供了进行深入分析模拟和数据分析方法的工具。 Applications in modern biotechnology and molecular medicine often require simulation of biomolecular systems in atomic representation with immense length and timescales that are far beyond the capacity of computer power currently available. As a consequence, there is an increasing need for reduced models that describe the relevant dynamical properties while at the same time being less complex. In this book the authors exploit the existence of metastable sets for constructing such a reduced molecular dynamics model, the so-called Markov state model (MSM), with good approximation properties on the long timescales. |
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