Protein Modelling

In this volume, a detailed description of cutting-edge computational methods applied to protein modelling as well as specific applications are presented. Chapters include: quantum mechanical calculations on small protein models, the application of Car-Parrinello simulations to enzyme mechanisms, recent development of QM/MM methods, polarizable force fields, protein electrostatics, coarse-grained models, structure prediction of transmembrane proteins, molecular dynamics related to NMR spectroscopy, ligand docking, finite element methods for proteins as well as absorption-distribution-metabolism-excretion-toxicity prediction based on protein structures. An emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight into up-to-date protein modelling. A large number of descriptive, colour figures will allow the reader to get a pictorial representation of complicated structural issues.

Autorentext

Hungarian chemist, professor, member of the Hungarian Academy of Sciences, from 1996 to 1999, Deputy Secretary General. The theoretical chemistry and structural biology renowned researcher. Between 2006 and 2013, was the Director General of the Academy Library.

Inhalt
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.