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Section 1: Bioinformatics (Section Editor: Wei Wang)
Structural Perspectives on Protein Evolution Eric Franzosa and Yu Xia
- Determinants of Evolutionary Rate
- Theoretical Advances
- Empirical Results: Single Proteins
- Empirical Results: Higher Order Properties
Summation Acknowledgements References
Predicting Selectivity and Druggability in Drug Discovery Alan C. Cheng
- Conclusion References
Section 2: Biological Modeling (Section Editor: Nathan Barker)
Machine Learning for Protein Structure and Function Prediction Robert Ezra Langlois and Hui Lu
- Machine Learning Problem Formulations
- Applications in Protein Structure and Function Modeling
Discussion and Future Outlook Acknowledgements References
Modeling Protein-Protein and Protein-Nucleic Acid Interactions: Structure, Thermodynamics, and Kinetics Huan-Xiang Zhou, Sanbo Qin and Harianto Tjong
- Building Structural Models
- Prediction of Binding Affinities
- Prediction of Binding Rates
- Dynamics within Native Complexes and During Complex Formation
- Summary Points References
Analysing Protein NMR pH-titration Curves Jens Erik Nielsen
- Fitting Protein Titration Curves
Conclusion and Outlook References
Implicit Solvent Simulations of Biomolecules in Cellular Environments Michael Feig, Seiichiro Tanizaki and Maryam Sayadi
- Applications and Challenges
- Summary and Outlook Acknowledgements References
Section 3: Simulation Methodologies (Section Editor: Carlos Simmerling)
Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview Alexey Onufriev
- Implicit Solvent Framework
Conclusions and Outlook Acknowledgments References
Comparing MD Simulations and NMR Relaxation Parameters Vance Wong and David A. Case
- Internal Motions and Flexibility
- Overall Tumbling and Rotational Diffusion
- Conclusions Acknowledgements References
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.
- Broad coverage of computational chemistry and up-to-date information
- Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings
- Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Researchers and students interested in computational chemistry
- No. of pages:
- © Elsevier Science 2008
- 20th November 2008
- Elsevier Science
- Hardcover ISBN:
- eBook ISBN:
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA
Nodality, Inc., CA, USA
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