Molecular Modeling On The Pc

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Molecular Modeling On The Pc

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Author : Matthew F. Schlecht
language : en
Publisher: Wiley-VCH
Release Date : 1996-11

Molecular Modeling On The Pc written by Matthew F. Schlecht and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11 with categories.

Molecular Modeling On The Pc

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Author : Matthew F. Schlecht
language : en
Publisher: Wiley-VCH
Release Date : 1998

Molecular Modeling On The Pc written by Matthew F. Schlecht and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Computers categories.

Introduction to molecular modeling. PC molecular modeling hardware and software. Input and output. Input files formats. The molecular mechanics force field. Applications. Appendices.

Molecular Modelling For Beginners

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Author : Alan Hinchliffe
language : en
Publisher: John Wiley & Sons
Release Date : 2005-12-17

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 2005-12-17 with Science categories.

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Guidebook On Molecular Modeling In Drug Design

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Author : N. Claude Cohen
language : en
Publisher: Gulf Professional Publishing
Release Date : 1996-04-26

Guidebook On Molecular Modeling In Drug Design written by N. Claude Cohen and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-04-26 with Computers categories.

The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).

Molecular Modeling And Simulation

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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18

Molecular Modeling And Simulation written by Tamar Schlick 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 2013-04-18 with Science categories.

Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.

Molecular Graphics On The Ibm Pc Microcomputer

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Author : James Henkel
language : en
Publisher: Elsevier
Release Date : 2012-12-02

Molecular Graphics On The Ibm Pc Microcomputer written by James Henkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.

Molecular Graphics on the IBM® PC Microcomputer is a five-chapter manual that introduces the PC MODEL computer package and provides step-by-step instructions for using it. The PCMODEL is a program to draw and manipulate molecules in graphic form using the IBM® PC, PC/XT, PC/AT, PCjr, and true compatible personal computers. This package has a multitude of applications, including the study of conformations of organic molecules and the organization of organic and inorganic crystal lattices. This manual is organized into two sections, namely, the tutorial and reference parts. The first section is highly tutorial in nature because this is where one will need it most, whereas the later section is much less so because one will then be more in need of detailed reference material. This book will be of value to organic chemists and researchers.

Foundations Of Molecular Modeling And Simulation

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Author : Edward J. Maginn
language : en
Publisher: Springer Nature
Release Date : 2021-03-25

Foundations Of Molecular Modeling And Simulation written by Edward J. Maginn and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-25 with Science categories.

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.

Molecular Modeling In Heavy Hydrocarbon Conversions

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Author : Michael T. Klein
language : en
Publisher: CRC Press
Release Date : 2005-09-28

Molecular Modeling In Heavy Hydrocarbon Conversions written by Michael T. Klein and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-09-28 with Science categories.

In the past two decades, new modeling efforts have gradually incorporated more molecular and structural detail in response to environmental and technical interests. Molecular Modeling in Heavy Hydrocarbon Conversions introduces a systematic molecule-based modeling approach with a system of chemical engineering software tools that can automate the e

Computational Chemistry Using The Pc

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Author : Donald Rogers
language : en
Publisher: VCH Publishers
Release Date : 1994

Computational Chemistry Using The Pc written by Donald Rogers and has been published by VCH Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Science categories.

An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.

Computer Aided Molecular Design

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Author : Jean-Pierre Doucet
language : en
Publisher: Elsevier
Release Date : 1996-03-05

Computer Aided Molecular Design written by Jean-Pierre Doucet and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-03-05 with Computers categories.

The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling.Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples.The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field.Key Features* Presents a comprehensive introduction to computer-aided molecular design* Describes applications of CAMD through the use of numerous examples* Emphasizes strategies used in protein modeling and drug design* Includes separate chapters devoted to other important topics in CAMD, such as:* Monte Carlo and molecular dynamics simulations* Common quantum chemical methods* Derivation and visualization of molecular properties* Molecular similarity