Coarse Graining Of Condensed Phase And Biomolecular Systems

Author : Gregory A. Voth
Publisher : CRC Press
Page : 492 pages
File Size : 52,7 Mb
Release : 2008-09-22
Category : Science
ISBN : 9781420059564

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Coarse-Graining of Condensed Phase and Biomolecular Systems by Gregory A. Voth Pdf

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.

Author : Garegin A. Papoian
Publisher : CRC Press
Page : 430 pages
File Size : 51,7 Mb
Release : 2017-10-30
Category : Science
ISBN : 9781466576179

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Coarse-Grained Modeling of Biomolecules by Garegin A. Papoian Pdf

"The chapters in this book survey the progress in simulating biomolecular dynamics.... The images conjured up by this work are not yet universally loved, but are beginning to bring new insights into the study of biological structure and function. The future will decide whether this scientific movement can bring forth its Picasso or Modigliani." –from the Foreword by Peter G. Wolynes, Bullard-Welch Foundation Professor of Science, Rice University This book highlights the state-of-art in coarse-grained modeling of biomolecules, covering both fundamentals as well as various cutting edge applications. Coarse-graining of biomolecules is an area of rapid advances, with numerous new force fields having appeared recently and significant progress made in developing a systematic theory of coarse-graining. The contents start with first fundamental principles based on physics, then survey specific state-of-art coarse-grained force fields of proteins and nucleic acids, and provide examples of exciting biological problems that are at large scale, and hence, only amenable to coarse-grained modeling. Introduces coarse-grained models of proteins and nucleic acids. Showcases applications such as genome packaging in nuclei and understanding ribosome dynamics Gives the physical foundations of coarse-graining Demonstrates use of models for large-scale assemblies in modern studies Garegin A. Papoian is the first Monroe Martin Associate Professor with appointments in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology at the University of Maryland.

Author : Paolo Carloni
Publisher : Forschungszentrum Jülich
Page : 267 pages
File Size : 42,8 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367481

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From Computational Biophysics to Systems Biology (CBSB11) – Celebrating Harold Scheraga’s 90th Birthday by Paolo Carloni Pdf

Author : Ralph A. Wheeler
Publisher : Elsevier
Page : 289 pages
File Size : 45,5 Mb
Release : 2011-10-10
Category : Science
ISBN : 9780444543028

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Annual Reports in Computational Chemistry by Ralph A. Wheeler Pdf

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Broad coverage of computational chemistry and up-to-date information Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Author : Johannes Grotendorst
Publisher : Forschungszentrum Jülich
Page : 557 pages
File Size : 48,5 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367689

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Hierarchical Methods for Dynamics in Complex Molecular Systems by Johannes Grotendorst Pdf

Author : Adam Liwo
Publisher : Springer
Page : 851 pages
File Size : 53,8 Mb
Release : 2018-12-19
Category : Technology & Engineering
ISBN : 9783319958439

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Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes by Adam Liwo Pdf

This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes. It is organized in four main parts; the first one deals with methodology of molecular simulations; the second one with applications of molecular simulations; the third one introduces bioinformatics methods and the use of experimental information in molecular simulations; the last part reports on selected applications of molecular quantum mechanics. This second edition has been thoroughly revised and updated to include the latest progresses made in the respective field of research.

Author : Christo Christov
Publisher : Academic Press
Page : 360 pages
File Size : 44,7 Mb
Release : 2011-09-23
Category : Science
ISBN : 9780123864857

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Computational Chemistry Methods in Structural Biology by Christo Christov Pdf

Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology

Author : Vasudevan Ramesh
Publisher : John Wiley & Sons
Page : 576 pages
File Size : 44,5 Mb
Release : 2019-03-08
Category : Science
ISBN : 9781119483984

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Biomolecular and Bioanalytical Techniques by Vasudevan Ramesh Pdf

An essential guide to biomolecular and bioanalytical techniques and their applications Biomolecular and Bioanalytical Techniques offers an introduction to, and a basic understanding of, a wide range of biophysical techniques. The text takes an interdisciplinary approach with contributions from a panel of distinguished experts. With a focus on research, the text comprehensively covers a broad selection of topics drawn from contemporary research in the fields of chemistry and biology. Each of the internationally reputed authors has contributed a single chapter on a specific technique. The chapters cover the specific technique’s background, theory, principles, technique, methodology, protocol and applications. The text explores the use of a variety of analytical tools to characterise biological samples. The contributors explain how to identify and quantify biochemically important molecules, including small molecules as well as biological macromolecules such as enzymes, antibodies, proteins, peptides and nucleic acids. This book is filled with essential knowledge and explores the skills needed to carry out the research and development roles in academic and industrial laboratories. A technique-focused book that bridges the gap between an introductory text and a book on advanced research methods Provides the necessary background and skills needed to advance the research methods Features a structured approach within each chapter Demonstrates an interdisciplinary approach that serves to develop independent thinking Written for students in chemistry, biological, medical, pharmaceutical, forensic and biophysical sciences, Biomolecular and Bioanalytical Techniques is an in-depth review of the most current biomolecular and bioanalytical techniques in the field.

Author : Kilho Eom
Publisher : CRC Press
Page : 562 pages
File Size : 48,6 Mb
Release : 2011-10-19
Category : Science
ISBN : 9781439835067

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Simulations in Nanobiotechnology by Kilho Eom Pdf

Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. Th

Author : David A. Micha
Publisher : John Wiley & Sons
Page : 400 pages
File Size : 44,9 Mb
Release : 2020-01-02
Category : Science
ISBN : 9780470290743

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Molecular Interactions by David A. Micha Pdf

A modern, comprehensive text and reference describing intermolecular forces, this book begins with coverage of the concepts and methods for simpler systems, then moves on to more advanced subjects for complex systems – emphasizing concepts and methods used in calculations with realistic models and compared with empirical data. Contains applications to many physical systems and worked examples Proceeds from introductory material to advanced modern treatments Has relevance for new materials, biological phenomena, and energy and fuels production

Author : Maria Fyta
Publisher : Morgan & Claypool Publishers
Page : 136 pages
File Size : 53,6 Mb
Release : 2016-11-01
Category : Computers
ISBN : 9781681744179

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Computational Approaches in Physics by Maria Fyta Pdf

Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.

Author : Anonim
Publisher : Academic Press
Page : 554 pages
File Size : 40,6 Mb
Release : 2020-03-05
Category : Science
ISBN : 9780128211373

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Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly by Anonim Pdf

Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more. Includes comprehensive coverage on molecular biology Presents ample use of tables, diagrams, schemata and color figures to enhance the reader's ability to rapidly grasp the information provided Contains contributions from renowned experts in the field

Author : Anonim
Publisher : Academic Press
Page : 194 pages
File Size : 54,7 Mb
Release : 2020-10-22
Category : Science
ISBN : 9780128218211

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Advances in Physical Organic Chemistry by Anonim Pdf

Advances in Physical Organic Chemistry, Volume 54, presents the latest reviews of recent work in physical organic chemistry. The book provides a valuable source of information that is ideal not only for physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Reviews the application of quantitative and mathematical methods to help readers understand chemical problems Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry Covers organic, organometallic, bioorganic, enzymes and materials topics Presents the only regularly published resource for reviews in physical organic chemistry Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 328 pages
File Size : 47,8 Mb
Release : 2015-05-19
Category : Science
ISBN : 9781118573976

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Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Author : Tamiki Komatsuzaki,R. Stephen Berry,David M. Leitner
Publisher : John Wiley & Sons
Page : 276 pages
File Size : 55,9 Mb
Release : 2011-09-13
Category : Science
ISBN : 9780470643716

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Advancing Theory for Kinetics and Dynamics of Complex, Many-Dimensional Systems by Tamiki Komatsuzaki,R. Stephen Berry,David M. Leitner Pdf

This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 145 in the series continues to report recent advances with significant, up-to-date chapters by internationally recognized researchers.