Machine Learning in Biomolecular Simulations PDF Download
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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: 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: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
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: Kristof T. Schütt
Publisher: Springer Nature
ISBN: 3030402452
Category : Science
Languages : en
Pages : 473
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Book Description
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Author: Zixuan Cang
Publisher:
ISBN: 9780438207493
Category : Electronic dissertations
Languages : en
Pages : 212
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Book Description
Author: Yong Wang
Publisher:
ISBN: 9780735425255
Category : SCIENCE
Languages : en
Pages : 0
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Book Description
Biomolecular modeling and simulation are becoming increasingly crucial for understanding the microscopic biological world with high time and spatial recognition. A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules offers guidance for advanced multiscale modeling and machine learning-aided molecular simulations. The book provides reproducible, step-by-step instructions on the scripts and codes needed to complete the simulations. It offers readers tips, tricks, and troubleshooting advice for the reader's real-life challenges. Topics in this book focus on the latest developments and: Provide an overview of current methods and techniques; Serve as a tutorial and an in-depth historical record of the topic; Contain step-by-step instructions for the methods used in molecular modeling and simulation of biomolecules. A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules is a key resource for students and researchers in biology, biophysics, biochemistry, and computational chemistry.
Author: Massimiliano Bonomi
Publisher: Humana
ISBN: 9781493996070
Category : Science
Languages : en
Pages : 581
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Book Description
This volume explores the recent advancements in biomolecular simulations of proteins, small molecules, and nucleic acids, with a primary focus on classical molecular dynamics (MD) simulations at atomistic, coarse-grained, and quantum/ab-initio levels. The chapters in this book are divided into four parts: Part One looks at recent techniques used in the development of physic-chemical models of proteins, small molecules, nucleic acids, and lipids; Part Two discusses enhanced sampling and free-energy calculations; Part Three talks about integrative computational and experimental approaches for biomolecular simulations; and Part Four focuses on analyzing, visualizing, and comparing biomolecular simulations. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and comprehensive, Biomolecular Simulations: Methods and Protocols is a valuable resource for both novice and expert researchers who are interested in studying different areas of biomolecular simulations, and discovering new tools to progress their future projects.
Author: International Business Machines Corporation
Publisher: American Institute of Physics
ISBN:
Category : Science
Languages : en
Pages : 400
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Book Description
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: 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
