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cover An Introduction to Markov S...
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
Springer Netherlands 2014

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 efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation

Medicine Biology- Chemistry, Physical organic Mathematics Molecular Medicine Theoretical, Mathematical and Computational Physics Computer Appl. in Life Sciences Physical Chemistry Mathematics, general

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Título:
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation [ Recurso electrónico] / edited by Gregory R. Bowman, Vijay S. Pande, Frank Noé
Editorial:
Dordrecht : Springer Netherlands : Imprint: Springer, 2014
Editorial:
Dordrecht : Springer Netherlands, 2014
Descripción física:
XII, 139 p. 65 il., 48 il. col
Mención de serie:
Advances in Experimental Medicine and Biology ; 797
Nota general:
Bibliographic Level Mode of Issuance: Monograph
Contenido:
An overview and practical guide to building Markov state models -- Markov model theory -- Estimation and Validation of Markov models -- Uncertainty estimation -- Analysis of Markov models -- Transition Path Theory -- Understanding Protein Folding using Markov state models -- Understanding Molecular Recognition by Kinetic Network Models Constructed from Molecular Dynamics Simulations -- Markov State and Diffusive Stochastic Models in Electron Spin Resonance -- Software for building Markov state models
Lengua:
English
ISBN:
9789400776067
9789400776074
9789400776050
9789402407624
Materia:
Autores:
Enlace a formato físico adicional:
94-007-7605-5
Punto acceso adicional serie-Título:
Advances in Experimental Medicine and Biology ; 797

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