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

Annual Reports in Computational Chemistry, Volume 3

1st Edition

Editors: David Spellmeyer Ralph Wheeler
Hardcover ISBN: 9780444530882
eBook ISBN: 9780080552774
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

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


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


No. of pages:
© Elsevier Science 2007
1st October 2007
Elsevier Science
Hardcover ISBN:
eBook ISBN:

Ratings and Reviews

About the Editors

David Spellmeyer

David Spellmeyer, PhD is an Advisor to startup and early venture companies providing technical and scientific guidance on overcoming technological, scientific and business development challenges. He brings broad business and technical expertise from companies both large (IBM, DuPont) and small (Chiron, CombiChem, Signature BioScience, Nodality). David has been involved in the development of advanced functional assays such as Nodality’s Single Cell Network Profiling (SCNP) and Signature’s label-free molecular and cellular screening systems. He has extensive experience in the management and analysis of high dimensional data (combinatorial chemistry and SCNP). He has worked closely with business development teams in establishing over 20 non-dilutive strategic corporate partnerships, 4 mergers and acquisitions, several rounds of venture financing, and two joint ventures. David received his Ph.D. in theoretical organic chemistry from UCLA. He completed his post-doctoral training in pharmaceutical chemistry at UCSF, where he remains an active Adjunct Associate Professor.

Affiliations and Expertise

Nodality, Inc., CA, USA

Ralph Wheeler

Affiliations and Expertise

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