Principles Of Molecular Mechanics

Author : Katsunosuke Machida
Publisher : Wiley-Kodansha
ISBN 13 : 9780471357278
Total Pages : 0 pages
Book Rating : 4.78/5 ( download)

DOWNLOAD NOW!

Download or read book Principles of Molecular Mechanics written by Katsunosuke Machida and published by Wiley-Kodansha. This book was released on 1999-09-10 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles of Molecular Mechanics Katsunosuke Machida Computational methods in chemistry have become increasingly important over recent years, and today many chemical laboratories in industry and academia are routinely applying the principles of molecular mechanics. This unique book, written from a theoretical chemist's point of view, brings together the mathematical and theoretical basis of calculations used in many molecular mechanics software tools, and will be indispensable for anyone using computational techniques. Principles of Molecular Mechanics contains a discussion of the fundamental analytical expressions used in calculating molecular properties from molecular force fields derived from a wide variety of mathematical and physical methods. Practical algorithms are outlined with an emphasis on speeding up calculation and saving computer memory, essential to researchers designing or improving computer programs for molecular mechanics. This book is essential reading for all researchers and graduate students working in molecular simulations, computational chemistry, theoretical chemistry and physical chemistry.

Author : Gustavus Detlef Hinrichs
Publisher :
ISBN 13 :
Total Pages : 244 pages
Book Rating : 4.$D/5 ( download)

DOWNLOAD NOW!

Download or read book The Principles of Chemistry and Molecular Mechanics written by Gustavus Detlef Hinrichs and published by . This book was released on 1874 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773045
Total Pages : 405 pages
Book Rating : 4.47/5 ( download)

DOWNLOAD NOW!

Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Author : Andrew R. Leach
Publisher : Prentice Hall
ISBN 13 :
Total Pages : 638 pages
Book Rating : 4.78/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Modelling written by Andrew R. Leach and published by Prentice Hall. This book was released on 1996 with total page 638 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.

Author : Ulrich Burkert
Publisher :
ISBN 13 :
Total Pages : 364 pages
Book Rating : 4.80/5 ( download)

DOWNLOAD NOW!

Download or read book Molecular Mechanics written by Ulrich Burkert and published by . This book was released on 1982 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive volume gives a complete description of the basic principles and techniques of molecular mechanics calculations. In addition, the present areas and limitations of usefulness of such calculations are outlined. The first half of this book deals with force fields and methods used for geometry optimization. The remainder of the nine chapters not only gives a compilation of reported calculations but also discusses stereochemical data from experimental sources. Essential for organic chemists but also of interest to inorganic chemists and biochemists.

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 : 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 : 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 : Patrick Norman
Publisher : John Wiley & Sons
ISBN 13 : 1118794818
Total Pages : 480 pages
Book Rating : 4.14/5 ( download)

DOWNLOAD NOW!

Download or read book Principles and Practices of Molecular Properties written by Patrick Norman and published by John Wiley & Sons. This book was released on 2018-01-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Author : Gustav HINRICHS (Professor of Physical Science in the State University of Iowa.)
Publisher :
ISBN 13 :
Total Pages : 230 pages
Book Rating : 4.11/5 ( download)

DOWNLOAD NOW!

Download or read book The Principles of Physical Science Demonstrated by the Student's Own Experiments and Observations ... Vol. 2. The Principles of Chemistry and Molecular Mechanics written by Gustav HINRICHS (Professor of Physical Science in the State University of Iowa.) and published by . This book was released on 1874 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: