Annual Reports in Computational Chemistry

Edited by

  • David Spellmeyer, Nodality, Inc., CA, USA
  • Ralph Wheeler, Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA

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.
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Researchers and students interested in computational chemistry


Book information

  • Published: October 2007
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-53088-2

Table of Contents

Simulation Methodologies- CarlosSimmerlingChapter 1 Molecular Simulations of pH-Mediated Biological Processes Jana Khandogin and Charles L. Brooks, IIIChapter 2 Extending Atomistic Time Scale Simulations by Optimization of the ActionA. S. Clarke, S. M. Hamm and A. E. CárdenasChapter 3 Fishing for Functional Motions with Elastic Network ModelsA.J. RaderChapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?Michael R. Shirts, David L. Mobley and John D. ChoderaBiological and Biophysical – Heather A. CarlsonChapter 5 Linear Quantitative Structure-Activity Relationships for the Interaction of Small Molecules with Human Cytochrome P450 IsoenzymesThomas Fox and Jan M. KrieglChemical Education – Theresa Julia ZielinskiChapter 6 Observations on Crystallographic EducationPhillip E. FanwickChapter 7 Achieving a Holistic Web in the Chemistry CurriculumHenry S. RzepaMaterials and Polymers – Jeffry D. MaduraChapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal SurfacesJeremy M. Moix and Rigoberto HernandezQuantum Chemistry - T. Daniel CrawfordChapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small MoleculesAttila G. Császár, Gábor Czakó, Tibor Furtenbacher,and Edit MátyusChapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular InteractionsMark S. Gordon and Lyudmilla Slipchenko, Hui Li and Jan H. JensenChapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set LimitKirk A. PetersonEmerging Technologies – Wendy D. CornellChapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug DiscoveryIrache Visiers