Protein modelling [electronic resource] / Gábor Náray-Szabó, editor.
Náray-Szabó, Gábor, editor.
2014
QD431 .P76 2014
Available Online

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Title Protein modelling [electronic resource] / Gábor Náray-Szabó, editor.
ISBN 9783319099767 electronic book
3319099760 electronic book
9783319099750
3319099752
DOI https://doi.org/10.1007/978-3-319-09976-7
Published Cham : Springer, 2014.
Language English
Description 1 online resource (viii, 329 pages) : illustrations (some color)
Item Number 10.1007/978-3-319-09976-7 doi
Call Number QD431 .P76 2014
Dewey Decimal Classification 547/.7011
Summary 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.
Note Includes index.
Access Note Access limited to authorized users.
Source of Description Online resource; title from PDF title page (SpringerLink, viewed December 29, 2014).
Added Author Náray-Szabó, Gábor, editor.
Available in Other Form Print version: 9783319099750
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Introduction
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.

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