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Author: Michael H. Peters
Publisher: McGraw Hill Professional
ISBN: 0071460713
Category : Medical
Languages : en
Pages : 160
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Book Description
Publisher's Note: Products purchased from Third Party sellers are not guaranteed by the publisher for quality, authenticity, or access to any online entitlements included with the product. Dramatically Accelerate the Biomolecular Simulation Process Without Losing Accuracy Real-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introduction into the market. Based on the author's own innovative research, this rigorous, groundbreaking guide demonstrates how the simulation process can be accelerated yet still provide accurate, dependable results. Everything needed to perform accurate biomolecular simulations in real-time: Algorithms, novel cluster, and grid computing paradigms that enable accurate real-time simulation of biological systems Computational methods for calculating energies and forces Various techniques for sampling, calculating, and performing simulations INSIDE Real-Time Biomolecular Simulations: Introduction to the Dynamics of Biomolecular Systems Classical and Statistical Mechanics of Biomolecular Systems Multiple Time Scale Analysis Protein Dynamics DNA and RNA Dynamics Towards Whole Cell Dynamics
Author: Michael H. Peters
Publisher: McGraw Hill Professional
ISBN: 0071460713
Category : Medical
Languages : en
Pages : 160
Get Book Here
Book Description
Publisher's Note: Products purchased from Third Party sellers are not guaranteed by the publisher for quality, authenticity, or access to any online entitlements included with the product. Dramatically Accelerate the Biomolecular Simulation Process Without Losing Accuracy Real-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introduction into the market. Based on the author's own innovative research, this rigorous, groundbreaking guide demonstrates how the simulation process can be accelerated yet still provide accurate, dependable results. Everything needed to perform accurate biomolecular simulations in real-time: Algorithms, novel cluster, and grid computing paradigms that enable accurate real-time simulation of biological systems Computational methods for calculating energies and forces Various techniques for sampling, calculating, and performing simulations INSIDE Real-Time Biomolecular Simulations: Introduction to the Dynamics of Biomolecular Systems Classical and Statistical Mechanics of Biomolecular Systems Multiple Time Scale Analysis Protein Dynamics DNA and RNA Dynamics Towards Whole Cell Dynamics
Author: Luca Monticelli
Publisher: Humana Press
ISBN: 9781627030168
Category : Science
Languages : en
Pages : 0
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Book Description
Over the past 40 years the field of molecular simulations has evolved from picosecond studies of isolated macromolecules in vacuum to studies of complex, chemically heterogeneous biological systems consisting of millions of atoms, with the simulation time scales spanning up to milliseconds. In Biomolecular Simulations: Methods and Protocols, expert researchers illustrate many of the methods commonly used in molecular modelling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques. A selection of advanced techniques and recent methodological developments, which rarely find coverage in traditional textbooks, is also introduced. Written in the highly successful Methods in Molecular Biology series format, chapters include general introductions to well-established computational methodologies, applications to real-world biological systems, as well as practical tips and general protocols on carrying out biomolecular simulations. Special emphasis is placed on simulations of proteins, lipids, nucleic acids, and carbohydrates. Authoritative and practical, Biomolecular Simulations: Methods and Protocols seeks to aid scientists in further simulation studies of biological systems.
Author: Benoit Roux
Publisher: World Scientific
ISBN: 9811232776
Category : Computers
Languages : en
Pages : 209
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Book Description
This textbook originated from the course 'Simulation, Modeling, and Computations in Biophysics' that I have taught at the University of Chicago since 2011. The students typically came from a wide range of backgrounds, including biology, physics, chemistry, biochemistry, and mathematics, and the course was intentionally adapted for senior undergraduate students and graduate students. This is not a highly technical book dedicated to specialists. The objective is to provide a broad survey from the physical description of a complex molecular system at the most fundamental level, to the type of phenomenological models commonly used to represent the function of large biological macromolecular machines.The key conceptual elements serving as building blocks in the formulation of different levels of approximations are introduced along the way, aiming to clarify as much as possible how they are interrelated. The only assumption is a basic familiarity with simple mathematics (calculus and integrals, ordinary differential equations, matrix linear algebra, and Fourier-Laplace transforms).
Author: Luca Monticelli
Publisher: Humana Press
ISBN: 9781493958917
Category : Computers
Languages : en
Pages : 718
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Book Description
This Methods in Molecular Biology volume reviews common methods used in molecular modeling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques."
Author: Oren M. Becker
Publisher: Springer Science & Business Media
ISBN: 140203587X
Category : Science
Languages : en
Pages : 225
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Book Description
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures. The widespread application of molecular dynamics and related methodologies suggests that it would be useful to have available an introductory self-contained course by which students with a relatively limited background in chemistry, biology and computer literacy, can learn the fundamentals of the field. This Guide to Biomolecular Simulations tries to fill this need. The Guide consists of six chapters which provide the fundamentals of the field and six chapters which introduce the reader to more specialized but important applications of the methodology.
Author: Gennady Verkhivker
Publisher: Frontiers Media SA
ISBN: 2889631362
Category :
Languages : en
Pages : 129
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Book Description
Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.
Author: Valentina Tozzini
Publisher: Frontiers Media SA
ISBN: 2889661091
Category : Science
Languages : en
Pages : 235
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Book Description
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.
Author: Francesco L. Gervasio
Publisher: John Wiley & Sons
ISBN: 3527342656
Category : Medical
Languages : en
Pages : 368
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Book Description
A guide to applying the power of modern simulation tools to better drug design Biomolecular Simulations in Structure-based Drug Discovery offers an up-to-date and comprehensive review of modern simulation tools and their applications in real-life drug discovery, for better and quicker results in structure-based drug design. The authors describe common tools used in the biomolecular simulation of drugs and their targets and offer an analysis of the accuracy of the predictions. They also show how to integrate modeling with other experimental data. Filled with numerous case studies from different therapeutic fields, the book helps professionals to quickly adopt these new methods for their current projects. Experts from the pharmaceutical industry and academic institutions present real-life examples for important target classes such as GPCRs, ion channels and amyloids as well as for common challenges in structure-based drug discovery. Biomolecular Simulations in Structure-based Drug Discovery is an important resource that: -Contains a review of the current generation of biomolecular simulation tools that have the robustness and speed that allows them to be used as routine tools by non-specialists -Includes information on the novel methods and strategies for the modeling of drug-target interactions within the framework of real-life drug discovery and development -Offers numerous illustrative case studies from a wide-range of therapeutic fields -Presents an application-oriented reference that is ideal for those working in the various fields Written for medicinal chemists, professionals in the pharmaceutical industry, and pharmaceutical chemists, Biomolecular Simulations in Structure-based Drug Discovery is a comprehensive resource to modern simulation tools that complement and have the potential to complement or replace laboratory assays for better results in drug design.
Author: Tamar Schlick
Publisher: Royal Society of Chemistry
ISBN: 1849735042
Category : Science
Languages : en
Pages : 381
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Book Description
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.
Author: Tamar Schlick
Publisher: Royal Society of Chemistry
ISBN: 1849734615
Category : Biomolecules
Languages : en
Pages : 381
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Book Description
This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts.
