New Algorithms For Macromolecular Simulation
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New Algorithms For Macromolecular Simulation
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Author : Benedict Leimkuhler
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-03-22
New Algorithms For Macromolecular Simulation written by Benedict Leimkuhler and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-03-22 with Computers categories.
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Molecular Modeling And Simulation An Interdisciplinary Guide
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-08-03
Molecular Modeling And Simulation An Interdisciplinary Guide written by Tamar Schlick and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-08-03 with Mathematics categories.
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
In Silico Approaches To Macromolecular Chemistry
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Author : Minu Elizabeth Thomas
language : en
Publisher: Elsevier
Release Date : 2023-02-28
In Silico Approaches To Macromolecular Chemistry written by Minu Elizabeth Thomas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. - Highlights in silico studies of both bio and synthetic macromolecules in one book - Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules - Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Computational Modeling Of Membrane Bilayers
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Author : V. Sundararajan
language : en
Publisher: Academic Press
Release Date : 2011-08-29
Computational Modeling Of Membrane Bilayers written by V. Sundararajan and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-29 with Science categories.
Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. - Discusses the current state of electrostatics in biomolecular simulations and future directions - Includes information on time and length scales in lipid bilayer simulations - Includes a chapter on the nature of lipid rafts
Boundary And Interior Layers Computational And Asymptotic Methods Bail 2016
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Author : Zhongyi Huang
language : en
Publisher: Springer
Release Date : 2017-10-26
Boundary And Interior Layers Computational And Asymptotic Methods Bail 2016 written by Zhongyi Huang and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-26 with Mathematics categories.
This volume collects papers associated with lectures that were presented at the BAIL 2016 conference, which was held from 14 to 19 August 2016 at Beijing Computational Science Research Center and Tsinghua University in Beijing, China. It showcases the variety and quality of current research into numerical and asymptotic methods for theoretical and practical problems whose solutions involve layer phenomena. The BAIL (Boundary And Interior Layers) conferences, held usually in even-numbered years, bring together mathematicians and engineers/physicists whose research involves layer phenomena, with the aim of promoting interaction between these often-separate disciplines. These layers appear as solutions of singularly perturbed differential equations of various types, and are common in physical problems, most notably in fluid dynamics. This book is of interest for current researchers from mathematics, engineering and physics whose work involves the accurate app roximation of solutions of singularly perturbed differential equations; that is, problems whose solutions exhibit boundary and/or interior layers.
Domain Decomposition Methods In Science And Engineering Xviii
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Author : Michel Bercovier
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-01
Domain Decomposition Methods In Science And Engineering Xviii written by Michel Bercovier and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-01 with Mathematics categories.
th This volume contains a selection of 41 refereed papers presented at the 18 International Conference of Domain Decomposition Methods hosted by the School of ComputerScience and Engineering(CSE) of the Hebrew Universityof Jerusalem, Israel, January 12–17, 2008. 1 Background of the Conference Series The International Conference on Domain Decomposition Methods has been held in twelve countries throughout Asia, Europe, the Middle East, and North America, beginning in Paris in 1987. Originally held annually, it is now spaced at roughly 18-month intervals. A complete list of past meetings appears below. The principal technical content of the conference has always been mathematical, but the principal motivation has been to make ef cient use of distributed memory computers for complex applications arising in science and engineering. The leading 15 such computers, at the “petascale” characterized by 10 oating point operations per second of processing power and as many Bytes of application-addressablem- ory, now marshal more than 200,000 independentprocessor cores, and systems with many millions of cores are expected soon. There is essentially no alternative to - main decomposition as a stratagem for parallelization at such scales. Contributions from mathematicians, computerscientists, engineers,and scientists are together n- essary in addressing the challenge of scale, and all are important to this conference.
Geometrically Unfitted Finite Element Methods And Applications
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Author : Stéphane P. A. Bordas
language : en
Publisher: Springer
Release Date : 2018-03-13
Geometrically Unfitted Finite Element Methods And Applications written by Stéphane P. A. Bordas and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-13 with Mathematics categories.
This book provides a snapshot of the state of the art of the rapidly evolving field of integration of geometric data in finite element computations. The contributions to this volume, based on research presented at the UCL workshop on the topic in January 2016, include three review papers on core topics such as fictitious domain methods for elasticity, trace finite element methods for partial differential equations defined on surfaces, and Nitsche’s method for contact problems. Five chapters present original research articles on related theoretical topics, including Lagrange multiplier methods, interface problems, bulk-surface coupling, and approximation of partial differential equations on moving domains. Finally, two chapters discuss advanced applications such as crack propagation or flow in fractured poroelastic media. This is the first volume that provides a comprehensive overview of the field of unfitted finite element methods, including recent techniques such as cutFEM, traceFEM, ghost penalty, and augmented Lagrangian techniques. It is aimed at researchers in applied mathematics, scientific computing or computational engineering.
Domain Decomposition Methods In Science And Engineering Xxiii
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Author : Chang-Ock Lee
language : en
Publisher: Springer
Release Date : 2017-03-15
Domain Decomposition Methods In Science And Engineering Xxiii written by Chang-Ock Lee and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-15 with Computers categories.
This book is a collection of papers presented at the 23rd International Conference on Domain Decomposition Methods in Science and Engineering, held on Jeju Island, Korea on July 6-10, 2015. Domain decomposition methods solve boundary value problems by splitting them into smaller boundary value problems on subdomains and iterating to coordinate the solution between adjacent subdomains. Domain decomposition methods have considerable potential for a parallelization of the finite element methods, and serve a basis for distributed, parallel computations.
Free Energy Calculations
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Author : Christophe Chipot
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08
Free Energy Calculations written by Christophe Chipot and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-01-08 with Language Arts & Disciplines categories.
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.
Biophysical Tools For Biologists
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Author : John J. Correia
language : en
Publisher: Academic Press
Release Date : 2011-09-21
Biophysical Tools For Biologists written by John J. Correia and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-21 with Science categories.
Driven in part by the development of genomics, proteomics, and bioinformatics as new disciplines, there has been a tremendous resurgence of interest in physical methods to investigate macromolecular structure and function in the context of living cells. This volume in Methods in Cell Biology is devoted to biophysical techniques in vitro and their applications to cellular biology. Biophysical Tools for Biologists covers methods-oriented chapters on fundamental as well as cutting-edge techniques in molecular and cellular biophysics. This book is directed toward the broad audience of cell biologists, biophysicists, pharmacologists, and molecular biologists who employ classical and modern biophysical technologies or wish to expand their expertise to include such approaches. It will also interest the biomedical and biotechnology communities for biophysical characterization of drug formulations prior to FDA approval. - Describes techniques in the context of important biological problems - Delineates critical steps and potential pitfalls for each method - Includes full-color plates to illustrate techniques