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Titlebook: An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation; Gregory R. Bowman,Vijay S. Pande,Fran

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发表于 2025-3-21 17:17:14 | 显示全部楼层 |阅读模式
期刊全称An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
影响因子2023Gregory R. Bowman,Vijay S. Pande,Frank Noé
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发行地址In-depth review of the mathematical underpinnings of Markov state models.Practical insight into applying Markov state models to molecular systems.Points readers to freely available software for constr
学科分类Advances in Experimental Medicine and Biology
图书封面Titlebook: An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation;  Gregory R. Bowman,Vijay S. Pande,Fran
影响因子.The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems..The Markov state model (MSM) approach aims to address two key challenges of molecular simulation:.1) How to reach long timescales using short simulations of detailed molecular models..2) How to systematically gain insight from the resulting sea of data..MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways..This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive effic
Pindex Textbook 2014
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发表于 2025-3-21 23:34:04 | 显示全部楼层
0065-2598 stems.Points readers to freely available software for constr.The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems..The Markov state model (MSM) approach aims to address two key chall
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An Overview and Practical Guide to Building Markov State Models,teps commonly used for building MSMs, including an overview of the various options at each stage and their relative merits. Finally, I will introduce a few advanced topics and conclude with some future directions.
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https://doi.org/10.1007/978-94-007-7606-7Master equation models; Molecular dynamics
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An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation978-94-007-7606-7Series ISSN 0065-2598 Series E-ISSN 2214-8019
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,Zur Theorie Politischer Unterstützung,and approaches to validate whether this estimate is consistent with the simulation data at hand..Part of this chapter is reprinted with permission from Prinz et al. (Markov models of molecular kinetics: Generation and validation. J. Chem. Phys. 134:174,105, .). Copyright 2011, American Institute of Physics.
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