Chemical Theory And Multiscale Simulation In Biomolecules

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Chemical Theory and Multiscale Simulation in Biomolecules

Author : Guohui Li
Publisher : Elsevier
ISBN 13 : 0323959180
Total Pages : 399 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Chemical Theory and Multiscale Simulation in Biomolecules by : Guohui Li

Download or read book Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-29 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. - Presents computational theory alongside case studies to help readers understand the use of simulation in practice - Includes extensive examples of different types of simulation methods and approaches to result analysis - Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems

Biomolecular Modelling and Simulations

Author :
Publisher : Academic Press
ISBN 13 : 0128007893
Total Pages : 331 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Biomolecular Modelling and Simulations by :

Download or read book Biomolecular Modelling and Simulations written by and published by Academic Press. This book was released on 2014-10-11 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology series is the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins. Each thematically organized volume is guest edited by leading experts in a broad range of protein-related topics. - Describes advances in biomolecular modelling and simulations - Chapters are written by authorities in their field - Targeted to a wide audience of researchers, specialists, and students - The information provided in the volume is well supported by a number of high quality illustrations, figures, and tables

Innovations in Biomolecular Modeling and Simulations

Author : Tamar Schlick
Publisher : Royal Society of Chemistry
ISBN 13 : 1849735042
Total Pages : 381 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Innovations in Biomolecular Modeling and Simulations by : Tamar Schlick

Download or read book Innovations in Biomolecular Modeling and Simulations written by Tamar Schlick and published by Royal Society of Chemistry. This book was released on 2012-05-24 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.

The mapping problem in coarse-grained modelling of biomolecules

Author :
Publisher : Marco Giulini
ISBN 13 :
Total Pages : 174 pages
Book Rating : 4./5 ( download)

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Book Synopsis The mapping problem in coarse-grained modelling of biomolecules by :

Download or read book The mapping problem in coarse-grained modelling of biomolecules written by and published by Marco Giulini. This book was released on 2022-05-16 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events

Author : Fabio Trovato
Publisher : Frontiers Media SA
ISBN 13 : 2889740250
Total Pages : 322 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events by : Fabio Trovato

Download or read book Combining Simulations, Theory, and Experiments into Multiscale Models of Biological Events written by Fabio Trovato and published by Frontiers Media SA. This book was released on 2022-01-11 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemical Modelling

Author : Michael Springborg
Publisher : Royal Society of Chemistry
ISBN 13 : 1849734798
Total Pages : 229 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Chemical Modelling by : Michael Springborg

Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2012-11-08 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

Simulation And Control Of Chaotic Nonequilibrium Systems: With A Foreword By Julien Clinton Sprott

Author : William Graham Hoover
Publisher : World Scientific Publishing Company
ISBN 13 : 9814656844
Total Pages : 325 pages
Book Rating : 4.8/5 (146 download)

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Book Synopsis Simulation And Control Of Chaotic Nonequilibrium Systems: With A Foreword By Julien Clinton Sprott by : William Graham Hoover

Download or read book Simulation And Control Of Chaotic Nonequilibrium Systems: With A Foreword By Julien Clinton Sprott written by William Graham Hoover and published by World Scientific Publishing Company. This book was released on 2015-02-02 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book aims to provide a lively working knowledge of the thermodynamic control of microscopic simulations, while summarizing the historical development of the subject, along with some personal reminiscences. Many computational examples are described so that they are well-suited to learning by doing. The contents enhance the current understanding of the reversibility paradox and are accessible to advanced undergraduates and researchers in physics, computation, and irreversible thermodynamics.

Encyclopedia of Bioinformatics and Computational Biology

Author :
Publisher : Elsevier
ISBN 13 : 0128114320
Total Pages : 3421 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Encyclopedia of Bioinformatics and Computational Biology by :

Download or read book Encyclopedia of Bioinformatics and Computational Biology written by and published by Elsevier. This book was released on 2018-08-21 with total page 3421 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics, Three Volume Set combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

Chemical Modelling

Author : Alan Hinchliffe
Publisher : Royal Society of Chemistry
ISBN 13 : 1847558895
Total Pages : 486 pages
Book Rating : 4.8/5 (475 download)

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Book Synopsis Chemical Modelling by : Alan Hinchliffe

Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2008-11-19 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.

Biophysical Approaches for the Study of Membrane Structure Part B

Author :
Publisher : Elsevier
ISBN 13 : 0443295670
Total Pages : 630 pages
Book Rating : 4.4/5 (432 download)

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Book Synopsis Biophysical Approaches for the Study of Membrane Structure Part B by :

Download or read book Biophysical Approaches for the Study of Membrane Structure Part B written by and published by Elsevier. This book was released on 2024-07-21 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biophysical Approaches for the Study of Membrane Structure, Part B, Volume 701 explores lipid membrane asymmetry and lateral heterogeneity. A burst of recent research has shown that bilayers whose leaflets differ in their physical properties—such as composition, phase state, or lateral stress—exhibit many fascinating new characteristics, but also pose a host of challenges related to their creation, characterization, simulation, and theoretical description. Chapters in this new release include Characterization of domain formation in complex membranes: Analyzing the bending modulus from simulations of complex membranes, The density-threshold affinity: Calculating lipid binding affinities from unbiased Coarse-Grain Molecular Dynamics simulations, and much more.Additional sections cover Uncertainty quantification for trans-membrane stresses and moments from simulation, Using molecular dynamics simulations to generate small-angle scattering curves and cryo-EM images of proteoliposomes, Binary Bilayer Simulations for Partitioning Within Membranes, Modeling Asymmetric Cell Membranes at All-atom Resolution, Multiscale remodeling of biomembranes and vesicles, Building complex membranes with Martini 3, Predicting lipid sorting in curved bilayer membranes, Simulating asymmetric membranes using P21 periodic boundary conditions, and many other interesting topics. - Explore the state-of-the-art of lipid membrane asymmetry - Covers experimental, theoretical, and computational techniques to create and characterize asymmetric lipid membranes - Teaches how these kinds of approaches create and characterize laterally inhomogeneous membranes

Proceedings of 19th Nano Congress for Next Generation 2017

Author : ConferenceSeries
Publisher : ConferenceSeries
ISBN 13 :
Total Pages : 66 pages
Book Rating : 4./5 ( download)

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Book Synopsis Proceedings of 19th Nano Congress for Next Generation 2017 by : ConferenceSeries

Download or read book Proceedings of 19th Nano Congress for Next Generation 2017 written by ConferenceSeries and published by ConferenceSeries. This book was released on 2017-08-25 with total page 66 pages. Available in PDF, EPUB and Kindle. Book excerpt: August 31-September 01, 2017 Brussels,Belgium Key Topics : Advanced Nanomaterials, Nano Medicine and Nano Biotechnology, Nanotech for Energy and Environment, Nano Science and Technology, Nano Computational Modeling, Nano Applications, Nano Materials Synthesis and Characterisation, Nano-Electronics, Nano Photonics, Nanobiomaterials, Molecular Nanotechnology, Nano Biometrics, Nanotechnology and Cosmetics, Nanotechnology in Tissue Engineering, Nanotechnology in Agriculture and Food Industry, Carbon based Nanomaterial’s and Devices, Nanotechnology Safety,

Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations

Author : Valentina Tozzini
Publisher : Frontiers Media SA
ISBN 13 : 2889661091
Total Pages : 235 pages
Book Rating : 4.8/5 (896 download)

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Book Synopsis Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations by : Valentina Tozzini

Download or read book Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations written by Valentina Tozzini and published by Frontiers Media SA. This book was released on 2020-10-27 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.

Annual Reports in Computational Chemistry

Author : Ralph A. Wheeler
Publisher : Elsevier
ISBN 13 : 0444543023
Total Pages : 289 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Annual Reports in Computational Chemistry by : Ralph A. Wheeler

Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2011-10-10 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Quantum Chemistry Simulation of Biological Molecules

Author : Eudenilson L. Albuquerque
Publisher : Cambridge University Press
ISBN 13 : 1108803849
Total Pages : 435 pages
Book Rating : 4.1/5 (88 download)

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Book Synopsis Quantum Chemistry Simulation of Biological Molecules by : Eudenilson L. Albuquerque

Download or read book Quantum Chemistry Simulation of Biological Molecules written by Eudenilson L. Albuquerque and published by Cambridge University Press. This book was released on 2021-02-11 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nano-biotechnology crosses the boundaries between physics, biochemistry and bioengineering, and has profound implications for the biomedical engineering industry. This book describes the quantum chemical simulation of a wide variety of molecular systems, with detailed analysis of their quantum chemical properties, individual molecular configurations, and cutting-edge biomedical applications. Topics covered include the basic properties of quantum chemistry and its conceptual foundations, the nanoelectronics and thermodynamics of DNA, the optoelectronic properties of the five DNA/RNA nucleobase anhydrous crystals, and key examples of molecular diode prototypes. A wide range of important applications are described, including protein binding of drugs such as cholesterol-lowering, anti-Parkinson and anti-migraine drugs, and recent developments in cancer biology are also discussed. This modern and comprehensive text is essential reading for graduate students and researchers in multidisciplinary areas of biological physics, chemical physics, chemical engineering, biochemistry and bioengineering.

Materiomics: Multiscale Mechanics of Biological Materials and Structures

Author : Markus J. Buehler
Publisher : Springer Science & Business Media
ISBN 13 : 3709115744
Total Pages : 152 pages
Book Rating : 4.7/5 (91 download)

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Book Synopsis Materiomics: Multiscale Mechanics of Biological Materials and Structures by : Markus J. Buehler

Download or read book Materiomics: Multiscale Mechanics of Biological Materials and Structures written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2013-11-18 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multiscale mechanics of hierarchical materials plays a crucial role in understanding and engineering biological and bioinspired materials and systems. The mechanical science of hierarchical tissues and cells in biological systems has recently emerged as an exciting area of research and provides enormous opportunities for innovative basic research and technological advancement. Such advances could enable us to provide engineered materials and structure with properties that resemble those of biological systems, in particular the ability to self-assemble, to self-repair, to adapt and evolve, and to provide multiple functions that can be controlled through external cues. This book presents material from leading researchers in the field of mechanical sciences of biological materials and structure, with the aim to introduce methods and applications to a wider range of engineers.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Free Energy Calculations

Author : Christophe Chipot
Publisher : Springer Science & Business Media
ISBN 13 : 3540384472
Total Pages : 528 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Free Energy Calculations by : Christophe Chipot

Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.