Mechanisms Thermodynamics And Kinetics Of Ligand Binding Revealed From Molecular Simulations And Machine Learning
DOWNLOAD
Download Mechanisms Thermodynamics And Kinetics Of Ligand Binding Revealed From Molecular Simulations And Machine Learning PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Mechanisms Thermodynamics And Kinetics Of Ligand Binding Revealed From Molecular Simulations And Machine Learning book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Mechanisms Thermodynamics And Kinetics Of Ligand Binding Revealed From Molecular Simulations And Machine Learning
DOWNLOAD
Author : Yinglong Miao
language : en
Publisher: Frontiers Media SA
Release Date : 2023-02-24
Mechanisms Thermodynamics And Kinetics Of Ligand Binding Revealed From Molecular Simulations And Machine Learning written by Yinglong Miao and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-24 with Science categories.
Systems Biology And In Depth Applications For Unlocking Diseases
DOWNLOAD
Author : Babak Sokouti
language : en
Publisher: Elsevier
Release Date : 2024-11-05
Systems Biology And In Depth Applications For Unlocking Diseases written by Babak Sokouti and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-05 with Science categories.
Systems Biology and In-Depth Applications for Unlocking Diseases provides the essence of systems biology approaches in a practical manner illustrating the basic principles essential to develop and model in real life science applications. Methodologies covered show how to interrogate biological data, with the purpose of obtaining insight about disease diagnosis, prognosis, and treatment.Systematically written in 4 parts, this book first provides an introduction and history of systems biology; second, it provides the tools and resources needed for the structure and function of biological systems; next, it provides the evidence of systems biology in action to better understand disease connections; and finally, it provides the extensions of systems biology in various scientific fields including pharmacology, immunology, vaccinology, neuroscience, virology, and medicine. Examples include big data techniques, scale networks, mathematical model development, and much more.This is the perfect reference to provide the fundamental base of knowledge needed for systems biologists, professionals in systems medicine, computational biologists, and bioinformaticians, whether needed for immediate application or for building a comprehensive understanding of the field. - Provides detailed and comprehensive coverage of the field of systems biology - Delivers instruction on how to interrogate biological data, with the purpose of obtaining insight about disease diagnosis, prognosis, and treatment - Makes effective steps towards personalized medicine in the treatment of disease - Explains effective disease treatment strategies at early diagnosis stages
Thermodynamics And Kinetics Of Drug Binding
DOWNLOAD
Author : György Keserü
language : en
Publisher: John Wiley & Sons
Release Date : 2015-08-17
Thermodynamics And Kinetics Of Drug Binding written by György Keserü and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-17 with Medical categories.
This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.
Machine Learning In Biomolecular Simulations
DOWNLOAD
Author : Gennady Verkhivker
language : en
Publisher: Frontiers Media SA
Release Date : 2019-10-21
Machine Learning In Biomolecular Simulations written by Gennady Verkhivker and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-21 with categories.
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.
Free Energy Calculations
DOWNLOAD
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.
Biomolecular Simulations In Structure Based Drug Discovery
DOWNLOAD
Author : Francesco L. Gervasio
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-29
Biomolecular Simulations In Structure Based Drug Discovery written by Francesco L. Gervasio and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-29 with Medical categories.
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.
Computational Drug Discovery And Design
DOWNLOAD
Author : Mohini Gore
language : en
Publisher: Humana
Release Date : 2023-10-19
Computational Drug Discovery And Design written by Mohini Gore and has been published by Humana this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-19 with Medical categories.
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.
Theory And Applications Of Computational Chemistry
DOWNLOAD
Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Molecular Modeling And Simulation
DOWNLOAD
Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation 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 2013-04-18 with Science categories.
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
An Introduction To Markov State Models And Their Application To Long Timescale Molecular Simulation
DOWNLOAD
Author : Gregory R. Bowman
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-12-02
An Introduction To Markov State Models And Their Application To Long Timescale Molecular Simulation written by Gregory R. Bowman 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 2013-12-02 with Science categories.
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.