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| ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY, 3
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 To order this title, and for more information, click here
Edited By
David Spellmeyer, Nodality, Inc., CA, USA
Ralph Wheeler, Department of Chemistry & Biochemistry, University of Oklahoma, Norman, USA
Description
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 experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance
to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date
on current developments in computational chemistry.
In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling),
Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura),
Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative
indexing of both the current and past editions in order to provide easy identification of past reports.
Audience
Researchers and students interested in computational chemistry
Contents
Simulation Methodologies- CarlosSimmerling
Chapter 1 Molecular Simulations of pH-Mediated Biological Processes
Jana Khandogin and Charles
L. Brooks, III
Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the Action
A. S. Clarke, S. M. Hamm and A. E.
Cardenas
Chapter 3 Fishing for Functional Motions with Elastic Network Models
A.J. Rader
Chapter 4 Alchemical Free Energy Calculations:
Ready for Prime Time?
Michael R. Shirts, David L. Mobley and John D. Chodera
Biological and Biophysical – Heather A. Carlson
Chapter
5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 Isoenzymes
Thomas
Fox and Jan M. Kriegl
Chemical Education – Theresa Julia Zielinski
Chapter 6 Observations on Crystallographic Education
Phillip E.
Fanwick
Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum
Henry S. Rzepa
Materials and Polymers – Jeffry D. Madura
Chapter
8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces
Jeremy M. Moix and Rigoberto Hernandez
Quantum
Chemistry - T. Daniel Crawford
Chapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules
Attila G. Csaszar, Gabor Czako, Tibor Furtenbacher,and Edit Matyus
Chapter 10 The Effective Fragment Potential: A General Method for
Predicting Intermolecular Interactions
Mark S. Gordon and Lyudmilla Slipchenko, Hui Li and Jan H. Jensen
Chapter 11 Gaussian Basis Sets
Exhibiting Systematic Convergence to the Complete Basis Set Limit
Kirk A. Peterson
Emerging Technologies – Wendy D. Cornell
Chapter
12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery
Irache Visiers
Bibliographic & ordering Information
Hardbound, 254 pages, publication date: OCT-2007
ISBN-13: 978-0-444-53088-2
ISBN-10: 0-444-53088-6
Imprint: ELSEVIER
Price: Order form
GBP 115
EUR 165
USD 225
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Last update: 26 Aug 2008
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