Bowman Gregory R
Departments of Molecular & Cell Biology and Chemistry, University of California, Berkeley, Berkeley, CA, USA.
Methods Mol Biol. 2014;1084:141-58. doi: 10.1007/978-1-62703-658-0_8.
Markov state models (MSMs) are a powerful means of (1) making sense of molecular simulations, (2) making a quantitative connection between simulation and experiment, and (3) driving efficient simulations. A Markov model can be thought of as a map of the conformational space a molecule explores. Instead of having towns and cities connected with roads labeled with speed limits, a Markov model has conformational states and probabilities of transitioning between pairs of these states. This tutorial describes how to build Markov models and a few of the basic analyses that can be performed with the MSMBuilder software package.
马尔可夫状态模型（MSMs）是一种强大的方法，用于（1）理解分子模拟，（2）在模拟和实验之间建立定量联系，以及（3）驱动高效模拟。马尔可夫模型可以被认为是分子探索的构象空间的地图。与用限速标记道路连接的城镇不同，马尔可夫模型具有构象状态以及这些状态对之间转换的概率。本教程描述了如何构建马尔可夫模型以及可以使用MSMBuilder软件包执行的一些基本分析。
