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| ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY, 1
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 To order this title, and for more information, click here
Edited By
David Spellmeyer, Nodality, Inc., CA, USA
Included in series
Annual Reports in Computational Chemistry,
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
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).
Emerging Science
(R. Wheeler).
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).
| Bibliographic details |
Hardbound, 263 pages, publication date: MAR-2005
ISBN-13: 978-0-444-51916-0
ISBN-10: 0-444-51916-5
Imprint: ELSEVIER
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| Price and Ordering |
Price:
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EUR 165
USD 225
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Last update: 27 Sep 2008
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