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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: Softcover reprint of the original 1st ed. 2014 Weight: 5.772kg ISBN: 9783319356532ISBN 10: 3319356534 Pages: 329 Publication Date: 23 August 2016 Audience: Professional and scholarly , Professional & Vocational Format: Paperback 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 |