Protein Modelling

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...

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Bibliographic Details
Call Number:Libro Electrónico
Corporate Author: SpringerLink (Online service)
Other Authors: Náray-Szabó, Gábor (Editor)
Format: Electronic eBook
Language:Inglés
Published: Cham : Springer International Publishing : Imprint: Springer, 2014.
Subjects:
Chemistry.
Biochemistry.
Chemistry, Organic.
Theoretical and Computational Chemistry.
Protein Science.
Organic Chemistry.
Online Access:Texto Completo
Table of Contents:
  • 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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