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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
Empirical Results: Single Proteins
Empirical Results: Higher Order Properties
Summation Acknowledgements References
Predicting Selectivity and Druggability in Drug Discovery Alan C. Cheng
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
David Spellmeyer, PhD is an Advisor to startup and early venture companies providing technical and scientific guidance on overcoming technological, scientific and business development challenges. He brings broad business and technical expertise from companies both large (IBM, DuPont) and small (Chiron, CombiChem, Signature BioScience, Nodality). David has been involved in the development of advanced functional assays such as Nodality’s Single Cell Network Profiling (SCNP) and Signature’s label-free molecular and cellular screening systems. He has extensive experience in the management and analysis of high dimensional data (combinatorial chemistry and SCNP). He has worked closely with business development teams in establishing over 20 non-dilutive strategic corporate partnerships, 4 mergers and acquisitions, several rounds of venture financing, and two joint ventures. David received his Ph.D. in theoretical organic chemistry from UCLA. He completed his post-doctoral training in pharmaceutical chemistry at UCSF, where he remains an active Adjunct Associate Professor.
Nodality, Inc., CA, USA
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