Annual Reports in Computational Chemistry

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.

* 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

Simulation Methodologies

Chapter 1 Molecular Simulations of pH-Mediated Biological Processes
Chapter 2 Extending Atomistic Time Scale Simulations by Optimization of the Action
Chapter 3 Fishing for Functional Motions with Elastic Network Models
Chapter 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 Isoenzymes

Chemical Education

Chapter 6 Observations on Crystallographic Education
Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum

Materials and Polymers

Chapter 8 The Role of Long-time Correlation in Dissipative Adsorbate Dynamics on Metal Surfaces

Quantum Chemistry

Chapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules
Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions
Chapter 11 Gaussian Basis Sets Exhibiting Systematic Convergence to the Complete Basis Set Limit

Emerging Technologies

Chapter 12 Principles of G-Protein Coupled Receptor Modeling for Drug Discovery