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| ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY, 4
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 To order this title, and for more information, click here
Edited By
Ralph Wheeler, Department of Chemistry & Biochemistry, University of Oklahoma, Norman, USA
David Spellmeyer, Nodality, Inc., CA, USA
Audience
Researchers and students interested in computational chemistry
Contents
Section 1: Bioinformatics (Section Editor: Wei Wang)
1. Structural Perspectives on Protein Evolution
Eric Franzosa and Yu Xia
1. Introduction
2. Determinants of Evolutionary Rate
3. Theoretical Advances
4. Empirical Results: Single Proteins
5. Empirical Results: Higher Order
Properties
6. Summation
Acknowledgements
References
2. Predicting Selectivity and Druggability in Drug Discovery
Alan C. Cheng
1. Introduction
2. Selectivity
3. Druggability
4. Conclusion
References
Section 2: Biological Modeling (Section Editor: Nathan Barker)
3. Machine
Learning for Protein Structure and Function Prediction
Robert Ezra Langlois and Hui Lu
1. Introduction
2. Machine Learning Problem Formulations
3. Applications in Protein Structure and Function Modeling
4. Discussion and Future Outlook
Acknowledgements
References
4. Modeling
Protein-Protein and Protein-Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics
Huan-Xiang Zhou, Sanbo Qin and Harianto
Tjong
1. Introduction
2. Building Structural Models
3. Prediction of Binding Affinities
4. Prediction of Binding Rates
5. Dynamics within
Native Complexes and During Complex Formation
6. Summary Points
References
5. Analysing Protein NMR pH-titration Curves
Jens Erik
Nielsen
1. Introduction
2. Fitting Protein Titration Curves
3. Conclusion and Outlook
References
6. Implicit Solvent Simulations of
Biomolecules in Cellular Environments
Michael Feig, Seiichiro Tanizaki and Maryam Sayadi
1. Introduction
2. Theory
3. Applications
and Challenges
4. Summary and Outlook
Acknowledgements
References
Section 3: Simulation Methodologies (Section Editor: Carlos Simmerling)
7. Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview
Alexey Onufriev
1. Introduction
2. Implicit Solvent
Framework
3. Conclusions and Outlook
Acknowledgments
References
8. Comparing MD Simulations and NMR Relaxation Parameters
Vance Wong
and David A. Case
1. Introduction
2. Internal Motions and Flexibility
3. Overall Tumbling and Rotational Diffusion
4. Conclusions
Acknowledgements
References
| Bibliographic details |
Hardbound, 272 pages, publication date: NOV-2008
ISBN-13: 978-0-444-53250-3
Imprint: ELSEVIER
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| Price and Ordering |
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Last update: 9 Nov 2008
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