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).
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