Computational structural biology : methods and applications / Torsten Schwede, Manuel Peitsch.

Format:

Book

Author/Creator:

Schwede, Torsten.

Contributor:

Peitsch, Manuel Claude.

Language:

English

Subjects (All):

Computational biology.

Protein folding--Computer simulation.

Protein folding.

Protein folding--Mathematical models.

Proteins--Structure--Computer simulation.

Proteins.

Proteins--Structure--Mathematical models.

Physical Description:

1 online resource (792 p.)

Place of Publication:

Hackensack, N.J. : World Scientific, c2008.

Language Note:

English

Summary:

Computational structural biology has made tremendous progress over the last two decades, and this book provides a recent and broad overview of such computational methods in structural biology. It covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology. In addition to reviewing the current state of computational structural biology, each chapter ends with a brief, visionary discussion

Contents:

Section I. Structure prediction and assessment methods. ch. 1. Protein structure modeling / T Schwede ... [et al.]. ch. 2. Protein fold recognition and threading / L. J. McGuffin. ch. 3. Scoring functions for protein structure prediction / Francisco Melo and Ernest Feytmans. ch. 4. Assessment of protein structure predictions / E. Capriotti and M. A. Marti-Renom. ch. 5. The biological applications of protein models / A. Tramontano

Section II. From structure to function to design. ch. 6. Evolution of protein folds / A. N. Lupas and K. K. Koretke. ch. 7. Classification of protein structures / A. Cuff, O. Redfern and C. Orengo. ch. 8. Methods to characterize the structure of enzyme binding sites / A. Kahraman and J. M. Thornton. ch. 9. Atomistic simulations of reactions and transition states / M. Meuwly. ch. 10. Functional motions in biomolecules: insights from computational studies at multiple scales / A. W. van Wynsberghe ... [et al.]. ch. 11. Protein-protein interactions and aggregation processes / R. I. Dima. ch. 12. Modeling and simulation of ion channels / S. Bern�eche and B. Roux. ch. 13. Milestones in molecular dynamics simulations of RNA systems / Y. Hashem, E. Westhof and P. Auffinger. ch. 14. Computational protein design / J. G. Saven. ch. 15. Prediction and identification of B cell epitopes using protein sequence and structure information / P. Andersen, D. Mkhailov and O. Lund. ch. 16. Computational antibody engineering / T. K. Nevanen, N. Munck and U. Lamminm�aki

Section III. Drug discovery and pharmacology. ch. 17. Small molecule docking / R. A. Friesner, M. Repasky and R. Farid. ch. 18. Structure-based pharmacophores and screening / R. Lewis and R. G. Karki. ch. 19. Molecular dynamics-based free energy simulations / M. A. Cuendet, V. Zoete and O. Michielin. ch. 20. Structure-based computational pharmacology and toxicology / Angelo Vedani and Martin Smiesko. ch. 21. Structure-based computational approaches to drug metabolism / M. A. Lill

section IV. New frontiers in experimental methods. ch. 22. New frontiers in X-ray crystallography / C. U. Stirnimann and M. G. Gr�utter. ch. 23. New frontiers in high-resolution electron microscopy / A. Engel. ch. 24. New frontiers in characterizing structure and dynamics by NMR / M. Nilges ... [et al.]

section V. Selected topics. ch. 25. Docking for neglected diseases as community efforts / M. Podvinec, T. Schwede and M. C. Peitsch. ch. 26. Protein structure databases / D. Dimitropoulos ... [et al.]. ch. 27. Molecular graphics in structural biology / A. M. Lesk, H. J. Bernstein and F. C. Bernstein.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9786611930035

9781281930033

1281930032

9789812778789

9812778780