Free Energy Calculations

Free Energy Calculations
Author: Christophe Chipot
Publisher: Springer Science & Business Media
Total Pages: 528
Release: 2007-01-08
Genre: Language Arts & Disciplines
ISBN: 3540384472

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.

Issues in Mechanical Engineering: 2011 Edition

Issues in Mechanical Engineering: 2011 Edition
Author:
Publisher: ScholarlyEditions
Total Pages: 2526
Release: 2012-01-09
Genre: Technology & Engineering
ISBN: 1464963754

Issues in Mechanical Engineering / 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Mechanical Engineering. The editors have built Issues in Mechanical Engineering: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Mechanical Engineering 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 Mechanical Engineering: 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/.

Condition Monitoring Using Computational Intelligence Methods

Condition Monitoring Using Computational Intelligence Methods
Author: Tshilidzi Marwala
Publisher: Springer Science & Business Media
Total Pages: 247
Release: 2012-01-23
Genre: Technology & Engineering
ISBN: 1447123794

Condition Monitoring Using Computational Intelligence Methods promotes the various approaches gathered under the umbrella of computational intelligence to show how condition monitoring can be used to avoid equipment failures and lengthen its useful life, minimize downtime and reduce maintenance costs. The text introduces various signal-processing and pre-processing techniques, wavelets and principal component analysis, for example, together with their uses in condition monitoring and details the development of effective feature extraction techniques classified into frequency-, time-frequency- and time-domain analysis. Data generated by these techniques can then be used for condition classification employing tools such as: • fuzzy systems; rough and neuro-rough sets; neural and Bayesian networks;hidden Markov and Gaussian mixture models; and support vector machines.

Computer Simulation of Liquids

Computer Simulation of Liquids
Author: Michael P. Allen
Publisher: Oxford University Press
Total Pages: 640
Release: 2017-08-15
Genre: Science
ISBN: 0192524704

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Molecular Networking

Molecular Networking
Author: Caroline Desgranges
Publisher: CRC Press
Total Pages: 331
Release: 2025-01-29
Genre: Science
ISBN: 1003832563

The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science. Applying a data analytics approach to molecular systems, we show how individual (molecular) features and interactions between molecules, or "communication" processes, allow for the prediction of properties and collective behavior of molecular systems - just as polling and social networking shed light on the behavior of social groups. Applications to systems at the cutting-edge of research for biological, environmental, and energy applications are also presented. Key features: Draws on a data analytics approach of molecular systems. Covers hot topics such as artificial intelligence and machine learning of molecular trends. Contains applications to systems at the cutting-edge of research for biological, environmental and energy applications. Discusses molecular simulation and links with other important, emerging techniques and trends in computational sciences and society. Authors have a well-established track record and reputation in the field.

Handbook Of Machine Learning - Volume 1: Foundation Of Artificial Intelligence

Handbook Of Machine Learning - Volume 1: Foundation Of Artificial Intelligence
Author: Tshilidzi Marwala
Publisher: World Scientific
Total Pages: 329
Release: 2018-10-22
Genre: Computers
ISBN: 9813271248

This is a comprehensive book on the theories of artificial intelligence with an emphasis on their applications. It combines fuzzy logic and neural networks, as well as hidden Markov models and genetic algorithm, describes advancements and applications of these machine learning techniques and describes the problem of causality. This book should serves as a useful reference for practitioners in artificial intelligence.

Militarized Conflict Modeling Using Computational Intelligence

Militarized Conflict Modeling Using Computational Intelligence
Author: Tshilidzi Marwala
Publisher: Springer Science & Business Media
Total Pages: 268
Release: 2011-08-24
Genre: Computers
ISBN: 0857297902

Militarized Conflict Modeling Using Computational Intelligence examines the application of computational intelligence methods to model conflict. Traditionally, conflict has been modeled using game theory. The inherent limitation of game theory when dealing with more than three players in a game is the main motivation for the application of computational intelligence in modeling conflict. Militarized interstate disputes (MIDs) are defined as a set of interactions between, or among, states that can result in the display, threat or actual use of military force in an explicit way. These interactions can result in either peace or conflict. This book models the relationship between key variables and the risk of conflict between two countries. The variables include Allies which measures the presence or absence of military alliance, Contiguity which measures whether the countries share a common boundary or not and Major Power which measures whether either or both states are a major power. Militarized Conflict Modeling Using Computational Intelligence implements various multi-layer perception neural networks, Bayesian networks, support vector machines, neuro-fuzzy models, rough sets models, neuro-rough sets models and optimized rough sets models to create models that estimate the risk of conflict given the variables. Secondly, these models are used to study the sensitivity of each variable to conflict. Furthermore, a framework on how these models can be used to control the possibility of peace is proposed. Finally, new and emerging topics on modelling conflict are identified and further work is proposed.

Molecular Simulation Studies on Thermophysical Properties

Molecular Simulation Studies on Thermophysical Properties
Author: Gabriele Raabe
Publisher: Springer
Total Pages: 324
Release: 2017-02-17
Genre: Science
ISBN: 9811035458

This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.

Issues in General Science and Scientific Theory and Method: 2011 Edition

Issues in General Science and Scientific Theory and Method: 2011 Edition
Author:
Publisher: ScholarlyEditions
Total Pages: 5241
Release: 2012-01-09
Genre: Science
ISBN: 1464963479

Issues in General Science and Scientific Theory and Method: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about General Science and Scientific Theory and Method. The editors have built Issues in General Science and Scientific Theory and Method: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about General Science and Scientific Theory and Method 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 General Science and Scientific Theory and Method: 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/.

Issues in Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics: 2011 Edition

Issues in Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics: 2011 Edition
Author:
Publisher: ScholarlyEditions
Total Pages: 2502
Release: 2012-01-09
Genre: Science
ISBN: 1464963657

Issues in Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics: 2011 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics. The editors have built Issues in Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics: 2011 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics 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 Nuclear, High Energy, Plasma, Particle, and Condensed Matter Physics: 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/.