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OverviewIn 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. Full Product DetailsAuthor: Andrew Gamble , Gabor Naray-Szabo (Department of Theoretical Chemistry, Eotvos Lorand University, Budapest, Hungary)Publisher: Springer International Publishing AG Imprint: Springer International Publishing AG Edition: 2014 ed. Dimensions: Width: 15.50cm , Height: 2.70cm , Length: 23.50cm Weight: 6.944kg ISBN: 9783319099750ISBN 10: 3319099752 Pages: 329 Publication Date: 27 November 2014 Audience: Professional and scholarly , Professional & Vocational Format: Hardback Publisher's Status: Active Availability: Manufactured on demand  We will order this item for you from a manufactured on demand supplier. Table of ContentsIntroduction.- Quantum chemical calculations for small protein models.- Car-Parrinello simulations of chemical reactions in proteins.- Strictly localised molecular orbitals in QM/MM methods.- Polarizable force fields for proteins.- Protein electrostatics.- Molecular mechanics/coarse-grained models.- Modelling the Dynamic Architecture of Biomaterials using Continuum Mechanics.- Structure prediction of transmembrane proteins.- Dynamics of small, folded proteins.- Protein Ligand Docking in Drug Discovery.- ADMET prediction based on protein structures.- Index.ReviewsAuthor InformationHungarian 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. Tab Content 6Author Website:Countries AvailableAll regions |
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