Machine Learning In Biomolecular Simulations

Author : Gennady Verkhivker
Publisher : Frontiers Media SA
ISBN 13 : 2889631362
Total Pages : 129 pages
Book Rating : 4.60/5 ( download)

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Download or read book Machine Learning in Biomolecular Simulations written by Gennady Verkhivker and published by Frontiers Media SA. This book was released on 2019-10-21 with total page 129 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Sergio Decherchi
Publisher : Frontiers Media SA
ISBN 13 : 2889668630
Total Pages : 119 pages
Book Rating : 4.32/5 ( download)

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Download or read book Molecular Dynamics and Machine Learning in Drug Discovery written by Sergio Decherchi and published by Frontiers Media SA. This book was released on 2021-06-08 with total page 119 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

Author : Kristof T. Schütt
Publisher : Springer Nature
ISBN 13 : 3030402452
Total Pages : 473 pages
Book Rating : 4.57/5 ( download)

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Download or read book Machine Learning Meets Quantum Physics written by Kristof T. Schütt and published by Springer Nature. This book was released on 2020-06-03 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.92/5 ( download)

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Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Francesco L. Gervasio
Publisher : John Wiley & Sons
ISBN 13 : 3527342656
Total Pages : 368 pages
Book Rating : 4.55/5 ( download)

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Download or read book Biomolecular Simulations in Structure-Based Drug Discovery written by Francesco L. Gervasio and published by John Wiley & Sons. This book was released on 2019-04-29 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Vijai Singh
Publisher : Springer Nature
ISBN 13 : 9811979111
Total Pages : 368 pages
Book Rating : 4.18/5 ( download)

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Download or read book Biomanufacturing for Sustainable Production of Biomolecules written by Vijai Singh and published by Springer Nature. This book was released on 2023-01-26 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book elucidates the sustainable production of commercially important biomolecules in medicines, food, and beverage processing, through biological systems, including microorganisms, animal cells, plant cells, tissues, enzymes, and in vitro. It discusses promising technologies for the manipulation of cells including, genetic engineering, synthetic biology, genome editing, and metabolic engineering. The initial chapters of the book introduce topics on biomanufacturing, circular economy, strain design and improvement, upstream and downstream processing. The subsequent chapters cover artificial intelligence-assisted production, designer cell factories, biosensors for monitoring biomolecules, different cells factories, biosynthetic pathways, and genome editing approaches for scale-up biomanufacturing. Lastly, the book discusses the opportunities and challenges of implementing biological systems for the production of biomolecules. ​This book is a valuable source for students, researchers, scientists, clinicians, stakeholders, policymakers, and practitioners to understand biomanufacturing for the sustainable production of biomolecules.

Author : Tamar Schlick
Publisher : Springer Science & Business Media
ISBN 13 : 0387224645
Total Pages : 669 pages
Book Rating : 4.40/5 ( download)

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Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Guohui Li
Publisher : Elsevier
ISBN 13 : 0323959180
Total Pages : 399 pages
Book Rating : 4.86/5 ( download)

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Download or read book Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-28 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

Author : Mohammad Ashrafuzzaman
Publisher : CRC Press
ISBN 13 : 1003821634
Total Pages : 435 pages
Book Rating : 4.32/5 ( download)

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Download or read book Introduction to Modern Biophysics written by Mohammad Ashrafuzzaman and published by CRC Press. This book was released on 2023-12-15 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook provides an introduction to the fundamental and applied aspects of biophysics for advanced undergraduate and graduate students of physics, chemistry, and biology. The application of physics principles and techniques in exploring biological systems has long been a tradition in scientific research. Biological systems hold naturally inbuilt physical principles and processes which are popularly explored. Systematic discoveries help us understand the structures and functions of individual biomolecules, biomolecular systems, cells, organelles, tissues, and even the physiological systems of animals and plants. Utilizing a physics- based scientific understanding of biological systems to explore disease is at the forefront of applied scientific research. This textbook covers key breakthroughs in biophysics whilst looking ahead to future horizons and directions of research. It contains models based on both classical and quantum mechanical treatments of biological systems. It explores diseases related to physical alterations in biomolecular structures and organizations alongside drug discovery strategies. It also discusses the cutting- edge applications of nanotechnologies in manipulating nanoprocesses in biological systems. Key Features: • Presents an accessible introduction to how physics principles and techniques can be used to understand biological and biochemical systems. • Addresses natural processes, mutations, and their purposeful manipulation. • Lays the groundwork for vitally important natural scientific, technological, and medical advances. Mohammad Ashrafuzzaman, a biophysicist and condensed matter scientist, is passionate about investigating biological and biochemical processes utilizing physics principles and techniques. He is a professor of biophysics at King Saud University’s Biochemistry Department in the College of Science, Riyadh, Saudi Arabia; the co- founder of MDT Canada Inc., and the founder of Child Life Development Institute, Edmonton, Canada. He has authored Biophysics and Nanotechnology of Ion Channels, Nanoscale Biophysics of the Cell, and Membrane Biophysics. He has also published about 50 peer- reviewed articles and several patents, edited two books, and has been serving on the editorial boards of Elsevier and Bentham Science journals. Dr. Ashrafuzzaman has held research and academic ranks at Bangladesh University of Engineering & Technology, University of Neuchatel (Switzerland), Helsinki University of Technology (Finland), Weill Medical College of Cornell University (USA), and University of Alberta (Canada). During 2013– 2018 he also served as a Visiting Professor at the Departments of Oncology, and Medical Microbiology and Immunology, of the University of Alberta. Dr. Ashrafuzzaman earned his highest academic degree, Doctor of Science (D.Sc.) in condensed matter physics from the University of Neuchatel, Switzerland in 2004.

Author : Gregory R. Bowman
Publisher : Springer Science & Business Media
ISBN 13 : 9400776063
Total Pages : 148 pages
Book Rating : 4.67/5 ( download)

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Download or read book An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation written by Gregory R. Bowman and published by Springer Science & Business Media. This book was released on 2013-12-02 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.