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Annual reports in computational chemistry. Volume 3

Author: David Charles Spellmeyer; Ralph A Wheeler
Publisher: Boston ; Amsterdam : Elsevier, ©2007.
Series: Annual reports in computational chemistry, v. 3
Edition/Format:   eBook : Document : English : 1st edView all editions and formats
Summary:
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by  Read more...
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Genre/Form: Electronic books
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: David Charles Spellmeyer; Ralph A Wheeler
ISBN: 0444530886 9780444530882 1281058033 9781281058034
OCLC Number: 647696767
Description: 1 online resource (xiii, 240 pages) : illustrations.
Contents: Simulation MethodologiesChapter 1 Molecular Simulations of pH-Mediated Biological Processes Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the ActionChapter 3 Fishing for Functional Motions with Elastic Network ModelsChapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?Biological and Biophysical Chapter 5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 IsoenzymesChemical Education Chapter 6 Observations on Crystallographic EducationChapter 7 Achieving a Holistic Web in the Chemistry CurriculumMaterials and PolymersChapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal SurfacesQuantum ChemistryChapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small MoleculesChapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular InteractionsChapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set LimitEmerging TechnologiesChapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery
Series Title: Annual reports in computational chemistry, v. 3
Responsibility: edited by David C. Spellmeyer, Ralph A. Wheeler.

Abstract:

Contains reviews of topics in computational chemistry as applied to chemical disciplines. This book covers topics including quantum chemistry, molecular mechanics, force fields, chemical education,  Read more...

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