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A critical appraisal of Markov state models

机译:马尔可夫状态模型的批判性评价

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Markov State Modelling as a concept for a coarse grained description of the essential kinetics of a molecular system in equilibrium has gained a lot of attention recently. The last 10 years have seen an ever increasing publication activity on how to construct Markov State Models (MSMs) for very different molecular systems ranging from peptides to proteins, from RNA to DNA, and via molecular sensors to molecular aggregation. Simultaneously the accompanying theory behind MSM building and approximation quality has been developed well beyond the concepts and ideas used in practical applications. This article reviews the main theoretical results, provides links to crucial new developments, outlines the full power of MSM building today, and discusses the essential limitations still to overcome.
机译:马尔可夫状态建模作为一种概念,可以粗略地描述处于平衡状态的分子系统的基本动力学,最近引起了广泛的关注。在过去的十年中,关于如何构建从肽到蛋白质,从RNA到DNA以及通过分子传感器到分子聚集的非常不同的分子系统的马尔可夫状态模型(MSM)的出版物活动越来越多。同时,MSM构建和近似质量背后的伴随理论已经远远超出了实际应用中使用的概念和思想。本文回顾了主要的理论结果,提供了与重要的新进展的链接,概述了MSM构建的全部功能,并讨论了仍需克服的基本限制。

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