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 on the future outlook, whereby the main challenges for the coming years are elucidated. Written by an international panel of expert contributors, this book can serve as a reference manual for students and practitioners alike.
Structure Prediction Methods: Protein Fold Recognition and Threading (L McGuffin); Assessment of Protein Structure Predictions (E Capriotti & M A Marti-Renom); From Structure to Function to Design: Evolution of Protein Folds (A Lupas & K Koretke); Molecular Modeling of Enzyme Reactions and Transition States (M Meuwly); Virtual Screening and Docking: MD-based Free Energy Simulations (O Michielin); Protein-Protein Interactions and Aggregation Processes (R Dima); New Frontiers in X-ray Crystallography (M Grutter); New Frontiers in Electron Microscopy (A Engel); Other Selected Topics: Docking for Neglected Diseases as Community Effort (M Provinec et al.); Protein Structure Databases (K Henrick et al.); Molecular Graphics (A M Lesk); and other chapters.