Annual Reports in Computational Chemistry - 1st Edition - ISBN: 9780444530882, 9780080552774

Annual Reports in Computational Chemistry, Volume 3

1st Edition

Editors: David Spellmeyer Ralph Wheeler
eBook ISBN: 9780080552774
Hardcover ISBN: 9780444530882
Imprint: Elsevier Science
Published Date: 1st October 2007
Page Count: 254
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Table of 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. Cárdenas

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. Császár, Gábor Czakó, Tibor Furtenbacher,and Edit Mátyus

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



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.

Key Features

  • Broad coverage of computational chemistry and up-to-date information
  • Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
  • Each chapter reviews the most recent literature on a specific topic of interest to computational chemists


Researchers and students interested in computational chemistry


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© Elsevier Science 2007
Elsevier Science
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Ratings and Reviews

About the Editors

David Spellmeyer Editor

Affiliations and Expertise

Nodality, Inc., CA, USA

Ralph Wheeler Editor

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA