Annual Reports in Computational Chemistry

In order to provide significant new value to COMP members, the Executive Committee is developed a printed annual report covering the most important topics in computational chemistry. In development for several years, the Annual Reports in Computational Chemistry is now a reality. The first edition of ARCC was shipped to members in March 2005, published by Elsevier. The volume conteined 18 contributions in six sections. Sections and section editors include Quantum Mechanical Methods (T. Daniel Crawford), Molecular Modeling methods (Carlos Simmerling), QSAR/QSPR (Yvonne Martin), Applications of Computational Methods (Heather Carlson), Chemical Education (Theresa Zielinski), and Emerging Science (Ralph Wheeler).

  • An Introduction to the State-of-the-Art in Quantum Chemistry; Frank Jensen

  • Time-dependent density functional theory in quantum chemistry; Filipp Furche and Kieron Burke

  • Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches; Jan M. L. Martin

  • Bond Breaking in Quantum Chemistry; C. David Sherrill

  • A Review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E Water Models; Thomas J. Dick and Jeffry D. Madura

  • Molecular modeling and atomistic simulation of nucleic acids; Thomas E. Cheatham, III

  • Empirical force fields for proteins: Current status and future directions; Alexander D. MacKerell, Jr.

  • Non-Equilibrium Approaches to Free Energy Calculations; Adrian E. Roitberg

  • Calculating Binding Free Energy in Protein-ligand Interaction; Kaushik Raha and Kenneth M. Merz, Jr.

  • Computational Prediction of ADMET Properties: Recent Developments and Future Challenges; David E. Clark

  • Filtering in Drug Discovery; Christopher A. Lipinski

  • Structure-based lead optimization; Diane Joseph-McCarthy

  • Targeting the Kinome with Computational Chemistry; Michelle L. Lamb

  • Status of Research-Based Experiences for First- and Second-Year Undergraduate Students; Jeffrey D. Evanseck and Steven M. Firestine

  • Crossing the Line: Stochastic Models in the Chemistry Classroom; Michelle M. Francl

  • Simulation of Chemical Concepts, Systems and Processes Using Symbolic Computation Engines: From Computer-Assisted Problem-Solving Approach to Advanced Tools for Research; Jonathan Rittenhouse and Mihai Scarlete

  • The Challenges in Developing Molecular Simulations of Fluid Properties for Industrial Applications; Raymond D. Mountain and Anne C. Chaka

  • Computationally Assisted Protein Design; Sheldon Park and Jeffery G. Saven

Special thanks go the Section Editors and to the Authors for volunteering their time and effort to make this publication a reality.

We are currently looking for future contributors and ideas on topics that might be of interest to the Membership of the Division. Please contact David Spellmeyer (david.spellmeyer AT if you would like to contribute, suggest a topic, or an author.

The views and opinions expressed in this page are strictly those of the Division of Computers in Chemistry. The contents of this page have not been reviewed or approved by the American Chemical Society. Please address all comments and other feedback to the the COMP Division.

This page was last modified 06:30:54, July 1, 2011