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Description
In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.
Table of Contents
Introduction: models for calculations.- Quantum chemical calculations for small protein models.- Car-Parrinello simulations.- QM/MM methods.- Polarizable force fields for proteins.- Protein electrostatics.- Structure prediction of transmembrane proteins.- Protein dynamics for NMR spectroscopy.- Docking of small molecules.- Protein-protein interactions.- ADMET prediction based on protein structures.- Computational enzyme design.- Index.
