Protein Modelling

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Náray-Szabó, Gábor (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2014.
• Θέματα: Chemistry.; Organic chemistry.; Chemistry, Physical and theoretical.; Proteins.; Theoretical and Computational Chemistry.; Protein Science.; Organic Chemistry.

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, rec...

Πίνακας περιεχομένων:

• 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.