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Author : S.R. Niketic
Publisher : Springer Science & Business Media
ISBN 13 : 3642930638
Total Pages : 220 pages
Book Rating : 4.6/5 (429 download)
Download or read book The Consistent Force Field written by S.R. Niketic and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Svetozar R. Niketić
Publisher : Springer
ISBN 13 : 9780387083445
Total Pages : 0 pages
Book Rating : 4.0/5 (834 download)
Download or read book The Consistent Force Field written by Svetozar R. Niketić and published by Springer. This book was released on 1977 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Svetozar R. Niketic
Publisher :
ISBN 13 : 9783642930645
Total Pages : 228 pages
Book Rating : 4.9/5 (36 download)
Download or read book The Consistent Force Field written by Svetozar R. Niketic and published by . This book was released on 1977-07-01 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Rui Fausto
Publisher : Springer Science & Business Media
ISBN 13 : 9401119740
Total Pages : 458 pages
Book Rating : 4.4/5 (11 download)
Download or read book Recent Experimental and Computational Advances in Molecular Spectroscopy written by Rui Fausto and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Author : Valerie Daggett
Publisher : Elsevier
ISBN 13 : 0080493785
Total Pages : 477 pages
Book Rating : 4.0/5 (84 download)
Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function. * Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
Author : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 9780198556459
Total Pages : 412 pages
Book Rating : 4.5/5 (564 download)
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Author : Edward J. Maginn
Publisher : Springer Nature
ISBN 13 : 9813366397
Total Pages : 228 pages
Book Rating : 4.8/5 (133 download)
Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Author : Gennadiĭ Alekseevich Krestov
Publisher : Prentice Hall
ISBN 13 :
Total Pages : 368 pages
Book Rating : 4.3/5 (91 download)
Download or read book Ionic Solvation written by Gennadiĭ Alekseevich Krestov and published by Prentice Hall. This book was released on 1994 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive, widely-read anthology presents cogent and provocativearticles from differing political perspectives on major issues in post-World WarII America. The fourth edition is considerably expanded to include newselections on the AIDS epidemic, gay rights, the women's movement, and theClinton-Gore administration. In addition to articles by leading historians theeditors have chosen first-person accounts by participants in each of the issuesunder discussion, from Martin Luther King, Jr.'s "Letter from the BirminghamJail" to Al Gore's speech on environmentalism. With lively introductions to eachsection providing a context for the articles, this book helps students makesense of the tumultuous world of our time.
Author : D. C. Young
Publisher : John Wiley & Sons
ISBN 13 : 9780470451847
Total Pages : 344 pages
Book Rating : 4.4/5 (518 download)
Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Author : Arieh Warshel
Publisher : Wiley-Interscience
ISBN 13 : 9780471184409
Total Pages : 0 pages
Book Rating : 4.1/5 (844 download)
Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1997-03-28 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Author : Andreas Klamt
Publisher : Elsevier
ISBN 13 : 0080455530
Total Pages : 247 pages
Book Rating : 4.0/5 (84 download)
Download or read book COSMO-RS written by Andreas Klamt and published by Elsevier. This book was released on 2005-07-26 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. The only book currently available on COSMO-RS technique Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics Includes illustrative examples of the COSMOtherm program
Author : Tamar Schlick
Publisher : Springer Science & Business Media
ISBN 13 : 0387224645
Total Pages : 669 pages
Book Rating : 4.3/5 (872 download)
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 : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Author : H Allcock
Publisher : Elsevier
ISBN 13 : 0323147518
Total Pages : 513 pages
Book Rating : 4.3/5 (231 download)
Download or read book Phosphorus-Nitrogen Compounds written by H Allcock and published by Elsevier. This book was released on 2012-12-02 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phosphorus-Nitrogen Compounds: Cyclic, Linear, and High Polymeric Systems concerns itself with the chemistry of compounds containing alternating phosphorus - nitrogen atoms in the skeleton. The monograph aims to be an introduction to phosphorus-nitrogen chemistry, a review of advances in the field, and reference work. The text is divided into three parts. Part I covers the introduction, historical background, and nomenclature of phosphorus-nitrogen compounds and the theories in bonding and structure of phosphazenes and phosphazanes. Part II deals with reactions such as the synthesis of the phosphorus-nitrogen skeleton, hydrolysis of phosphazenes and phosphazanes, and the aminolysis of halophosphazenes. Part III discusses polymer chemistry and includes topics such as polymerization, depolymerization, and phosphazene polymers. The book is recommended for students and practitioners in the field of chemistry, especially those concerned with phosphorus nitrogen compounds and polymeric systems.
Author : Jacob N. Israelachvili
Publisher : Academic Press
ISBN 13 : 0123919339
Total Pages : 708 pages
Book Rating : 4.1/5 (239 download)
Download or read book Intermolecular and Surface Forces written by Jacob N. Israelachvili and published by Academic Press. This book was released on 2011-07-22 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intermolecular and Surface Forces describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. Starts from the basics and builds up to more complex systems Covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels Multidisciplinary approach: bringing together and unifying phenomena from different fields This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)
Author : Johannes Lutzenkirchen
Publisher : Elsevier
ISBN 13 : 0080467784
Total Pages : 653 pages
Book Rating : 4.0/5 (84 download)
Download or read book Surface Complexation Modelling written by Johannes Lutzenkirchen and published by Elsevier. This book was released on 2006-09-02 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surface Complexation Modelling deals with various aspects associate to the modelling of solutes adsorption from of solutes from aqueous solutions to minerals. The individual contributions cover fundamental aspects and applications. Applications cover case studies and present consistent surface complexation parameter sets. The model approaches range from simplistic to mechanistic. More fundamental contributions address underlying phenomena or stress the opportunities of modern computational methods. Several mineral systems are covered, including goethite, gibbsite, clay minerals etc.Surface Complexation Modelling presents the state-of-the-art of surface complexation modelling and suggests ideas for further model development. A number of chapters are authored by scientists working on nuclear waste storage, where the retention of radionuclides contributes to preventing radionuclide migration from the repository to the biosphere. Other contributions come from soil and environmental chemists with an interest in reactive transport of pollutants in soils or aquifers. Covering a wide range of disciplines Bringing together contributions from experts in the field Providing a balance between the theoretical and applied aspects
Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 0080519989
Total Pages : 661 pages
Book Rating : 4.0/5 (85 download)
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
