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Metastability and Markov State Models in Molecular Dynamics: Modeling, Analysis, Algorithmic Approaches
Christof Schütte, Freie Universität Berlin, Germany, and Zuse Institut Berlin, Germany, and Marco Sarich, Freie Universität Berlin, Germany
A co-publication of the AMS and Courant Institute of Mathematical Sciences at New York University.
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Courant Lecture Notes
2013; 128 pp; softcover
Volume: 24
ISBN-10: 0-8218-4359-1
ISBN-13: 978-0-8218-4359-8
List Price: US$34
Member Price: US$27.20
Order Code: CLN/24
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See also:

Markov Chains and Mixing Times - David A Levin, Yuval Peres and Elizabeth L Wilmer

Modeling and Simulation of Biological Networks - Reinhard C Laubenbacher

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.

With its many examples and illustrations, this book is addressed to graduate students, mathematicians, and practical computational scientists wanting an overview of the mathematical background for the ever-increasing research activity on how to construct MSMs for very different molecular systems ranging from peptides to proteins, from RNA to DNA, and via molecular sensors to molecular aggregation. This book bridges the gap between mathematical research on molecular dynamics and its practical use for realistic molecular systems by providing readers with tools for performing in-depth analysis of simulation and data-analysis methods.

Titles in this series are co-published with the Courant Institute of Mathematical Sciences at New York University.

Readership

Graduate students and research mathematicians interested in molecular dynamics.

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