Molecular Modelling for Beginners
Title | Molecular Modelling for Beginners PDF eBook |
Author | Alan Hinchliffe |
Publisher | John Wiley & Sons |
Total Pages | 369 |
Release | 2011-08-17 |
Genre | Science |
ISBN | 1119964814 |
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.
Molecular Modeling Basics
Title | Molecular Modeling Basics PDF eBook |
Author | Jan H. Jensen |
Publisher | CRC Press |
Total Pages | 192 |
Release | 2010-04-26 |
Genre | Science |
ISBN | 1420075276 |
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
Molecular Modeling
Title | Molecular Modeling PDF eBook |
Author | Hans-Dieter Höltje |
Publisher | John Wiley & Sons |
Total Pages | 206 |
Release | 2008-07-11 |
Genre | Science |
ISBN | 3527614761 |
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!
Introduction to Theoretical Organic Chemistry and Molecular Modelling
Title | Introduction to Theoretical Organic Chemistry and Molecular Modelling PDF eBook |
Author | William B. Smith |
Publisher | Wiley-VCH |
Total Pages | 216 |
Release | 1996-07-11 |
Genre | Science |
ISBN |
"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.
Understanding Molecular Simulation
Title | Understanding Molecular Simulation PDF eBook |
Author | Daan Frenkel |
Publisher | Elsevier |
Total Pages | 661 |
Release | 2001-10-19 |
Genre | Science |
ISBN | 0080519989 |
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.
Molecular Modeling and Simulation
Title | Molecular Modeling and Simulation PDF eBook |
Author | Tamar Schlick |
Publisher | Springer Science & Business Media |
Total Pages | 669 |
Release | 2013-04-18 |
Genre | Science |
ISBN | 0387224645 |
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
A Molecular Modelling for Beginners
Title | A Molecular Modelling for Beginners PDF eBook |
Author | Alan Hinchliffe |
Publisher | |
Total Pages | 411 |
Release | 2008 |
Genre | Molecular modelling |
ISBN |