Annual Reports in Computational Chemistry, 1
- David Spellmeyer, IBM Almaden Research, California, USA
Computational chemists, organic and physical organic chemists, inorganic, medicinal chemists in academia and other research institutes
- Published: March 2005
- Imprint: ELSEVIER
- ISBN: 978-0-444-51857-6
Table of Contents
Quantum Mechanical Methods (T.D. Crawford).
1. An Introduction to the State-of-the-Art in Quantum Chemistry (F. Jensen).
2. Time-Dependent Density Functional Theory in Quantum Chemistry (F. Furche, K. Burke).
3. Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches (J.M.L. Martin).
4. Bond Breaking in Quantum Chemistry (C.D. Sherrill).
Molecular Modelling Methods (C. Simmerling).
5. A Review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E Water Models (T.J. Dick, J.D. Madura).
6. Molecular Modeling and Atomistic Simulation of Nucleic Acids (T.E. Cheatham, III).
7. Empirical Force Fields for Proteins: Current Status and Future Directions (A.D. MacKerell, Jr.).
8. Non-Equilibrium Approaches to Free Energy Calculations (A.E. Roitberg).
9. Calculating Binding Free Energy in Protein-ligand Interaction (K. Raha, K.M. Merz, Jr.).
Advances in QSAR/QSPR (Y. Martin).
10. Computational Prediction of ADMET Properties: Recent Developments and Future Challenges (D.E. Clark).
Applications of Computational Methods (H. Carlson).
11. Filtering in Drug Discovery (C.A. Lipinski).
12. Structure-Based Lead Optimization (D. Joseph-McCarthy).
13. Targeting the Kinome with Computational Chemistry (M.L. Lamb).
Chemical Education (T. Zielinski).
14. Status of Research-based Experiences for First-and Second-Year Undergraduate Students (J.D. Evanseck, S.M. Firestine).
15. Crossing the Line: Stochastic Models in the Chemistry Classroom (M.M. Francl).
16. Simulation of chemical Concepts, Systems and Processes using Symbolic Computation Engines: from Computer-Assisted Problem-Solving Approach to Advanced Tools for Research (J. Rittenhouse, M. Scarlete).
17. The Challenges in Developing Molecular-Simulations of Fluid Properties for Industrial Applications (R.D. Mountain, A.C. Chaka).
18. Computationally Assisted Protein Design (S. Park, J.G. Saven).