A Molecular Modelling For Beginners

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
ISBN 13 : 1119964814
Total Pages : 369 pages
Book Rating : 4.10/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Modelling for Beginners written by Alan Hinchliffe and published by John Wiley & Sons. This book was released on 2011-08-17 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Author : Jan H. Jensen
Publisher : CRC Press
ISBN 13 : 1420075276
Total Pages : 192 pages
Book Rating : 4.74/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Modeling Basics written by Jan H. Jensen and published by CRC Press. This book was released on 2010-04-26 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Author : Hans-Dieter Höltje
Publisher : John Wiley & Sons
ISBN 13 : 3527614761
Total Pages : 206 pages
Book Rating : 4.69/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Modeling written by Hans-Dieter Höltje and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Author : Martin J. Field
Publisher : Cambridge University Press
ISBN 13 : 1139465813
Total Pages : 294 pages
Book Rating : 4.16/5 ( download)

DOWNLOAD NOW!

Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 9780080519982
Total Pages : 664 pages
Book Rating : 4.89/5 ( download)

DOWNLOAD NOW!

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 664 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.

Author : William B. Smith
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 216 pages
Book Rating : 4.70/5 ( download)

DOWNLOAD NOW!

Download or read book Introduction to Theoretical Organic Chemistry and Molecular Modelling written by William B. Smith and published by Wiley-VCH. This book was released on 1996-07-11 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

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

DOWNLOAD NOW!

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 : Saman Alavi
Publisher : John Wiley & Sons
ISBN 13 : 3527341056
Total Pages : 342 pages
Book Rating : 4.54/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.

Author : Ruhong Zhou
Publisher : CRC Press
ISBN 13 : 146656296X
Total Pages : 384 pages
Book Rating : 4.67/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Modeling at the Atomic Scale written by Ruhong Zhou and published by CRC Press. This book was released on 2014-08-21 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications.

Author : Alan Hinchliffe
Publisher :
ISBN 13 :
Total Pages : 411 pages
Book Rating : 4.05/5 ( download)

DOWNLOAD NOW!

Download or read book A Molecular Modelling for Beginners written by Alan Hinchliffe and published by . This book was released on 2008 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: