Metastability and Markov State Models in Molecular Dynamics
About this ebook
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.
