Master Equation Models of Macromolecular Dynamics from Atomistic Simulation PDF Download
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Author: John D. Chodera
Publisher:
ISBN:
Category :
Languages : en
Pages : 324
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Book Description
This dissertation is concerned with the construction, validation, and use of master equation models for the study of macromolecular conformational dynamics. The master equation formalism is a powerful tool for describing the dynamics of a system that can be characterized by a discrete-state, continuous-time Markov process. Once constructed from a large quantities of short trajectories, the evolution of experimentally measurable dynamical observables can be computed and compared with experiment. Additionally, information not yet directly accessible to experiment but which may be useful in aiding understanding or the generation of novel hypotheses, such as folding pathways, transiently populated conformations, and mean first passage times, can also be easily obtained. We demonstrate that a master equation model constructed from short trajectories can describe slow conformational dynamics for a solvated alanine peptide over long times, propose a number of tests to tell whether a model constructed from short trajectories will adequately describe dynamics over long times, and describe an algorithm for the automatic construction of these models from simulation data. While the focus here is on protein folding and dynamics, these techniques are very general, and can be broadly applied to problems in biomolecular dynamics.
Author: John D. Chodera
Publisher:
ISBN:
Category :
Languages : en
Pages : 324
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Book Description
This dissertation is concerned with the construction, validation, and use of master equation models for the study of macromolecular conformational dynamics. The master equation formalism is a powerful tool for describing the dynamics of a system that can be characterized by a discrete-state, continuous-time Markov process. Once constructed from a large quantities of short trajectories, the evolution of experimentally measurable dynamical observables can be computed and compared with experiment. Additionally, information not yet directly accessible to experiment but which may be useful in aiding understanding or the generation of novel hypotheses, such as folding pathways, transiently populated conformations, and mean first passage times, can also be easily obtained. We demonstrate that a master equation model constructed from short trajectories can describe slow conformational dynamics for a solvated alanine peptide over long times, propose a number of tests to tell whether a model constructed from short trajectories will adequately describe dynamics over long times, and describe an algorithm for the automatic construction of these models from simulation data. While the focus here is on protein folding and dynamics, these techniques are very general, and can be broadly applied to problems in biomolecular dynamics.
Author: Matthias Rehan
Publisher: Springer
ISBN: 3540497374
Category : Technology & Engineering
Languages : en
Pages : 490
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Book Description
Over the past 40 years, RIS models for hundreds of polymer structures have been developed, and now the RIS approach is available in several software packages. However, users are often faced with the time-consuming task of finding the appropriate RIS parameters among the literature. This book facilitates this task by providing a comprehensive overview of the models available. It reviews the literature from the very first applications to the end of 1994, comprises synthetic as well as naturally occuring macromolecules, and tabulates all the pertinent features of published models. It will thus help readers, even those new to this method, to take advantage of this computationally efficient way of assessing the conformational properties of macromolecular systems.
Author: Gregory R. Bowman
Publisher: Springer Science & Business Media
ISBN: 9400776063
Category : Science
Languages : en
Pages : 148
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Book Description
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.
Author: Nina Singhal Hinrichs
Publisher:
ISBN:
Category :
Languages : en
Pages : 348
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Book Description
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 924
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Book Description
Author: Volkhard Helms
Publisher: John Wiley & Sons
ISBN: 3527830529
Category : Science
Languages : en
Pages : 436
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Book Description
Protein Interactions A fundamental guide to the burgeoning field of protein interactions From enzymes to transcription factors to cell membrane receptors, proteins are at the heart of biological cell function. Virtually all cellular processes are governed by their interactions, with one another, with cell bodies, with DNA, or with small molecules. The systematic study of these interactions is called Interactomics, and research within this new field promises to shape the future of molecular cell biology. Protein Interactions goes beyond any existing guide to protein interactions, presenting the first truly comprehensive overview of the field. Edited by two leading scholars in the field of protein bioinformatics, this book covers all known categories of protein interaction, stable as well as transient, as well as the effect of mutations and post-translational modifications on the interaction behavior. Protein Interactions readers will also find: Introductory chapters on protein structure, conformational dynamics, and protein-protein binding interfaces A data-driven approach incorporating machine learning and integrating experimental data into computational models An outlook on the current challenges in the field and suggestions for future research Protein Interactions will serve as a fundamental resource for novice researchers who want a systematic introduction to interactomics, as well as for experienced cell biologists and bioinformaticians who want to gain an edge in this exciting new field.
Author: Philipp Nicolas Depta
Publisher: Cuvillier Verlag
ISBN: 3736969724
Category :
Languages : en
Pages : 297
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Book Description
In order to improve knowledge on macromolecular structural formation and self-assembly, this work proposes a physics-based and data-driven multiscale modeling framework capable of describing structural formation on micro-meter and milli-second scales near molecular-level precision. The framework abstracts macromolecules as anisotropic unit objects and models the interactions and environment using data-driven approaches. The models are parameterized in a bottom-up fashion and validated top-down by comparison with literature and collaborator data for self-assembly of three model system: alginate gelation, hepatitis B virus capsids, and the pyruvate dehydrogenase complex.
Author: N.G. Van Kampen
Publisher: Elsevier
ISBN: 0080571387
Category : Science
Languages : en
Pages : 482
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Book Description
This new edition of Van Kampen's standard work has been completely revised and updated. Three major changes have also been made. The Langevin equation receives more attention in a separate chapter in which non-Gaussian and colored noise are introduced. Another additional chapter contains old and new material on first-passage times and related subjects which lay the foundation for the chapter on unstable systems. Finally a completely new chapter has been written on the quantum mechanical foundations of noise. The references have also been expanded and updated.
Author: Michael Kotelyanskii
Publisher: CRC Press
ISBN: 0824751310
Category : Technology & Engineering
Languages : en
Pages : 572
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Book Description
Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 0387224645
Category : Science
Languages : en
Pages : 669
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Book Description
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
