Annual Reports in Computational Chemistry book cover

Annual Reports in Computational Chemistry

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.

For researchers and students interested in computational chemistry.

Hardbound, 346 Pages

Published: October 2006

Imprint: Elsevier

ISBN: 978-0-444-52822-3


  • 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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