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Drug design strategies : computational techniques and applications /

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This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and a...

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Bibliographic Details
Corporate Author: Knovel (Firm)
Other Authors: Banting, Lee, Clark, Tim, 1949-
Format: eBook
Language:English
Published: Cambridge, U.K. : Royal Society of Chemistry, 2012.
Series:RSC drug discovery series ; 20.
Subjects:
Drugs > Design > Computer simulation.
MEDICAL > Drug Guides.
MEDICAL > Nursing > Pharmacology.
MEDICAL > Pharmacology.
MEDICAL > Pharmacy.
Pharmacology.
Computer Simulation.
Drug Design.
Models, Chemical.
Models, Molecular.
Molecular Dynamics Simulation.
Physicochemical Phenomena.
Quantitative Structure-Activity Relationship.
Electronic books.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Introduction; Quantum Mechanical/Molecular Mechanical Approaches in Drug Design; Transition Metal Systems; Modeling Protein-Protein Interactions by Rigid-body Docking; QM Based Modelling; Semi-empirical Methods: Current Status and Future Directions; Quantum Chemical Topology: on Descriptors, Potentials and Fragments; Cheminformatics in Diverse Dimensions; Analysing Molecular Surface Properties; Atomistic Modelling of Drug Delivery Systems; Index