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portada Metastability and Markov State Models in Molecular Dynamics. Modeling, Analysis, Algorithmic Approaches
Type
Physical Book
Publisher
Author
Collection
Courant Lecture Notes
Year
2014
Language
English
Pages
133
Format
Paperback
ISBN13
9780821843598

Metastability and Markov State Models in Molecular Dynamics. Modeling, Analysis, Algorithmic Approaches

Christof Schutte;Marco Sarich (Author) · American Mathematical Society · Paperback

Metastability and Markov State Models in Molecular Dynamics. Modeling, Analysis, Algorithmic Approaches - Christof Schutte;Marco Sarich

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Synopsis "Metastability and Markov State Models in Molecular Dynamics. Modeling, Analysis, Algorithmic Approaches"

In this book the authors exploit the existence of metastable sets for constructing 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.

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.

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