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Monday, November 23, 2020 | History

5 edition of Molecular modeling on the PC found in the catalog.

Molecular modeling on the PC

  • 295 Want to read
  • 28 Currently reading

Published by Wiley-VCH in New York .
Written in English

    Subjects:
  • Molecular structure -- Data processing.,
  • Molecules -- Models -- Computer simulation.,
  • Microcomputers.

  • Edition Notes

    StatementMatthew F. Schlecht.
    Classifications
    LC ClassificationsQD480 .S36 1998
    The Physical Object
    Paginationxviii, 763 p. :
    Number of Pages763
    ID Numbers
    Open LibraryOL672351M
    ISBN 100471185671
    LC Control Number97018387


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Molecular modeling on the PC by Matthew F. Schlecht Download PDF EPUB FB2

This review compares two excellent recent texts in molecular modeling for novices--Jensen's: Molecular Modeling Basics and Hinchliffe's: Molecular Modelling for Beginners Both texts are about $50 at this writing (update: Jensen dropped to $37 from $49, right after this review)Cited by: A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work.

Reviews "If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (J. Chem. Soc.) "The book is well written and assumes no prior knowledge of. This book is the gold standard survey of the fields of computational chemistry and molecular modeling.

It is excellent for advanced undergraduates interested in the material, and also for graduate students working through rotations, course work, qualifying exams, and independent by: The book's appendices complement the material in the main text through homework assignments, reading lists, and other information useful for teaching molecular modeling.\par The book is intended for students of an interdisciplinary graduate course in molecular modeling as well as for researchers (physicists, mathematicians and engineers) to get Brand: Springer-Verlag New York.

Molecular modelling is a collection of (computer based) techniques for deriving, representing and manipulating the structures and reactions of molecules, and those properties that are dependent on these three dimensional structures.

Molecular visualisation: Using known nuclear positions or templates to construct a model. This book also. This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry.

The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular 4/5(3).

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Molecular modeling on the PC book Pei [4] used semiempirical quantum chemistry AM1 method (Gaussian software [5]) to study. Molecular modeling is the science of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics.

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The Molecular Modeling Workbook for ORGANIC CHEMISTRY Each problem uses one or more models, and students are required to look at and query these models to solve the problem.

The models are contained on a CD-ROM that comes with the workbook, and can be viewed on a Mac or PC. All models provide many types of information. This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry.

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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.

The book will also be useful to researchers in academia and in the pharmaceutical and chemical industries and to those teaching or attending courses in molecular modelling. This new edition provides background theory in the techniques of molecular modelling, illustrated with applications form the physical, chemical and biological s: Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process.

Molecular modeling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict.

Chapters 2 & 3 from Molecular Modeling, 2nd Edition by A. Leach Derivation of the Hartree-Fock Equation, Appendix 7 from Quantum Chemistry, 3rd Edition by J. Lowe and K. Peterson Approximate Molecular Orbital Methods.

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Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation.

Computer Simulation of Liquids. Oxford University Press, New York, [Good advanced reference book for molecular simulations] A.D. Bates and A. Maxwell. DNA Topology. In Focus series, Oxford Univeristy Press, New York, [Beautiful paperback on the highter organizational forms of DNA] C.

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