Structural Bioinformatics

PHILIP E. BOURNE, PhD, is a professor in the Department of Pharmacology at the University of California, San Diego, and Director of Integrated Biosciences at the San Diego Supercomputer Center. He is also President of the International Society for Computational Biology (ISCB). Dr. Bourne is the author of over 100 peer--reviewed scientific papers and three previous books. HELGE WEISSIG, PhD, is a Project Leader in Bioinformatics at ActivX Biosciences, a proteomics company, and also co--coordinates the Bioinformatics Certificate program for UCSD Extension. After doing his postdoctoral work with Professor Bourne at the San Diego Supercomputer Center, he became the Technical Project Manager for the RCSB Protein Data Bank (PDB) at UCSD.

Foreword. Preface. Acknowledgments. Contributors. SECTION I: INTRODUCTION. Defining Bioinformatics and Structural Bioinformatics (R. Altman & J. Dugan). Fundamentals of Protein Structure (E. Scheeff & J. Fink). Fundamentals of DNA and RNA Structure (S. Neidle, et al.). Computational Aspects of High--Throughput Crystallographic Macromolecular Structure Determination (P. Adams, et al.). Macromolecular Structure Determination by NMR Spectroscopy (J. Markley, et al.). Electron Microscopy (N. Volkmann & D. Hanein). Molecular Visualization (J. Tate). SECTION II: DATA REPRESENTATION AND DATABASES. The PDB Format, mmCIF Formats, and Other Data Formats (J. Westbrook & P. Fitzgerald). The Protein Data Bank (The PDB Team). The Nucleic Acid Database (H. Berman, et al.). Other Structure--Based Databases (H. Weissig & P. Bourne). SECTION III: COMPARATIVE FEATURES. Protein Structure Evolution and the SCOP Database (B. Reddy & amp; P. Bourne). The CATH Domain Structure Database (C. Orengo, et al.). Structural Quality Assurance (R. Laskowski). All--Atom Contacts: A New Approach to Structure Validation (J. Richardson). Structure Comparison and Alignment (P. Bourne & I. Shindyalov). SECTION IV: STRUCTURE AND FUNCTIONAL ASSIGNMENT. Secondary Structure Assignment (C. Andersen & B. Rost). Identifying Structural Domains in Proteins (L. Wernisch & S. Wodak). Inferring Protein Function from Structure (G. Bartlett, et al.). SECTION V: PROTEIN INTERACTIONS. Prediction of Protein--Protein Interactions from Evolutionary Information (A. Valencia & F. Pazos). Electrostatic Interactions (N. Baker & J. McCammon). SECTION VI: PROTEINS AS DRUG TARGETS. Principles and Methods of Docking and Ligand Design (J. Krumrine, et al.). Structural Bioinformatics in Drug Discovery (E. Fauman, et al.). SECTION VII: STRUCTURE PREDICTION. CASP and CAFASP Experiments and Their Findings (P. Bourne). Homology Modeling (E. Krieger, et al.). Fold Recognition Methods (A. Godzik). Ab Initio Methods (D. Chivian, et al.). Prediction in 1D: Secondary Structure, Membrane Helices, and Accessibility (B. Rost). SECTION VIII: THE FUTURE. Structural Genomics (S. Burley & J. Bonanno). Index.