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| ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY 2, 2
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 To order this title, and for more information, click here
Edited By
David Spellmeyer, Nodality, Inc., CA, USA
Description
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.
Audience
For researchers and students interested in computational chemistry.
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
(A. Tropsha).
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).
| Bibliographic details |
Hardbound, 346 pages, publication date: OCT-2006
ISBN-13: 978-0-444-52822-3
ISBN-10: 0-444-52822-9
Imprint: ELSEVIER
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| Price and Ordering |
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USD 225
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Last update: 27 Sep 2008
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