Protein Modelling [electronic resource] /
Náray-Szabó, Gábor.editor.
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.
Description based upon print version of record.
Includes bibliographical references and index.
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.
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.
Chemistry.
Biochemistry.
Chemistry, Organic.
Theoretical and Computational Chemistry.
Protein Science.
Organic Chemistry.