Author : Yaneer Bar-yam
Publisher : CRC Press
Page : 866 pages
File Size : 39,53 MB
Release : 2019-03-04
Category : Mathematics
ISBN : 0429717598
This book aims to develop models and modeling techniques that are useful when applied to all complex systems. It adopts both analytic tools and computer simulation. The book is intended for students and researchers with a variety of backgrounds.
Author : Biman Bagchi
Publisher : Cambridge University Press
Page : 383 pages
File Size : 42,92 MB
Release : 2013-11-14
Category : Medical
ISBN : 1107037298
A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.
Author : Dominik Marx
Publisher : Cambridge University Press
Page : 503 pages
File Size : 30,74 MB
Release : 2009-04-30
Category : Science
ISBN : 1139477196
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
Page : 368 pages
File Size : 18,57 MB
Release : 2019-04-29
Category : Medical
ISBN : 3527342656
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 : National Research Council
Publisher : National Academies Press
Page : 203 pages
File Size : 18,42 MB
Release : 2001-07-15
Category : Science
ISBN : 0309073421
Physics at the beginning of the twenty-first century has reached new levels of accomplishment and impact in a society and nation that are changing rapidly. Accomplishments have led us into the information age and fueled broad technological and economic development. The pace of discovery is quickening and stronger links with other fields such as the biological sciences are being developed. The intellectual reach has never been greater, and the questions being asked are more ambitious than ever before. Physics in a New Era is the final report of the NRC's six-volume decadal physics survey. The book reviews the frontiers of physics research, examines the role of physics in our society, and makes recommendations designed to strengthen physics and its ability to serve important needs such as national security, the economy, information technology, and education.
Author : James Ladyman
Publisher : Yale University Press
Page : 182 pages
File Size : 39,49 MB
Release : 2020-08-05
Category : Science
ISBN : 0300251106
A clear, concise introduction to the quickly growing field of complexity science that explains its conceptual and mathematical foundations What is a complex system? Although "complexity science" is used to understand phenomena as diverse as the behavior of honeybees, the economic markets, the human brain, and the climate, there is no agreement about its foundations. In this introduction for students, academics, and general readers, philosopher of science James Ladyman and physicist Karoline Wiesner develop an account of complexity that brings the different concepts and mathematical measures applied to complex systems into a single framework. They introduce the different features of complex systems, discuss different conceptions of complexity, and develop their own account. They explain why complexity science is so important in today's world.
Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 42,19 MB
Release : 2007-04-29
Category : Science
ISBN : 1402045476
Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.
Author :
Publisher : ScholarlyEditions
Page : 10508 pages
File Size : 38,81 MB
Release : 2012-01-09
Category : Science
ISBN : 1464963290
Issues in Chemistry and General Chemical Research: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Chemistry and General Chemical Research. The editors have built Issues in Chemistry and General Chemical Research: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Chemistry and General Chemical Research in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Chemistry and General Chemical Research: 2011 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
Author : National Research Council
Publisher : National Academies Press
Page : 238 pages
File Size : 21,86 MB
Release : 2003-03-19
Category : Science
ISBN : 0309168392
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author : Leticia González
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 42,89 MB
Release : 2021-02-01
Category : Science
ISBN : 1119417759
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
