Fundamental Principles Of Molecular Modeling
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Fundamental Principles Of Molecular Modeling
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Author : Anton Amann
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Fundamental Principles Of Molecular Modeling written by Anton Amann and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.
Molecular Modeling
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Author : Hans-Dieter Höltje
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-11
Molecular Modeling written by Hans-Dieter Höltje and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-07-11 with Science categories.
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!
Molecular Modeling
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Author : Hans-Dieter Höltje
language : en
Publisher:
Release Date : 2008
Molecular Modeling written by Hans-Dieter Höltje and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Biomolecules categories.
"Ideal for beginners, this book explains the basics of modeling in a competent yet easily understandable way, with completely worked-out examples to guide readers to their first modeling experiments. This third edition features a new chapter on chemogenomics, reflecting the trend towards 'chemical biology', while the example of protein modeling is completely rewritten for a better 'feel' of modeling complex biomolecules. The authors are experienced university lecturers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available."--Jaquette du livre.
Molecular Modelling
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Author : Andrew R. Leach
language : en
Publisher: Prentice Hall
Release Date : 1996
Molecular Modelling written by Andrew R. Leach and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
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.
Computational Chemistry And Molecular Modeling
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Author : K. I. Ramachandran
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-13
Computational Chemistry And Molecular Modeling written by K. I. Ramachandran and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-13 with Science categories.
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.
Molecular Modeling
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Author : Höltje
language : en
Publisher:
Release Date : 1996
Molecular Modeling written by Höltje and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with categories.
Molecular Modelling Principles And Applications 2 E
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Author : Leach
language : en
Publisher: Pearson Education India
Release Date : 2009-09
Molecular Modelling Principles And Applications 2 E written by Leach and has been published by Pearson Education India this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09 with Molecular structure categories.
Molecular Modelling For Beginners
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Author : Alan Hinchliffe
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-17
Molecular Modelling For Beginners written by Alan Hinchliffe and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-17 with Science categories.
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
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Author : Jan H. Jensen
language : en
Publisher: CRC Press
Release Date : 2010-04-26
Molecular Modeling Basics written by Jan H. Jensen and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-26 with Science categories.
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
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.
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.