* The 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
Table of Contents
- Section 1: Chemical Education (T. Zielinski)
1. Real World Kinetics via Simulations (F.A. Houle, W.D. Hinsberg).
Section 2: Quantum Mechanical Methods (T.D. Crawford).
2. Explicitly Correlated Approaches for Electronic Structure Computations (E.F. Valeev).
3. Hybrid Methods: ONIOM (QM:MM) and QM/MM
(T. Vreven, K. Morokuma).
4. On the Selection of Domains and Pairs in Local Correlation Treatments (H.-J. Werner, K. Pflüger).
Section 3: Molecular Modeling Methods (C. Simmerling).
5. Simulations of Temperature and Pressure Unfolding Peptides and Proteins with Replica Exchange Molecular Dynamics (A.E. Garcia et al.).
6. Hybrid Explicit/Implicit Solvation Methods (A. Okur, C. Simmerling).
Section 4: Advances in QSAR/QSPR (Y. Martin).
7. Variable Selection QSAR and Model Validation
8. Machine Learning in Computational Chemistry
(B.B. Goldman, W.P. Walters).
9. Molecular Similarity: Advances in Methods, Applications, and Validations in Virtual Screening and QSAR (A. Bender et al.).
Section 5: Applications of Computational Methods (H. Carlson, J. Madura).
10. Cytochrome P450 Enzymes: Computational Approaches to Substrate Prediction (A. Verras et al.).
11. Recent Advances in Design of Small-Molecule Ligands to Target Protein-Protein Interactions (Chao-Yie Yang, Shaomeng Wang).
12. Accelerating Conformational Transitions in Biomolecular Simulations (D. Hamelberg, J.A. McCammon).
13. Principal Component Analysis: A Review of its Application on Molecular Dynamics Data
(S.A. Mueller Stein et al.).
14. Solvent Effects on Organic Reactions from QM/MM Simulations (O. Acevedo, W.L. Jorgensen).
15. Structure-Based Design of New Anti-Bacterial Agents (Haihong Ni, J. Wendoloski).
16. Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding - Consensus and Caveats (W.D. Cornell).
- No. of pages: 346
- Language: English
- Copyright: © Elsevier Science 2006
- Published: October 10, 2006
- Imprint: Elsevier Science
- eBook ISBN: 9780080465425
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