Drug design strategies : computational techniques and applications

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
Other Authors Banting, Lee, Clark, Tim, 1949-
Format Electronic eBook
LanguageEnglish
Published Cambridge, U.K. : Royal Society of Chemistry, 2012.
SeriesRSC drug discovery series ; 20.
Subjects
Drugs > Design > Computer simulation.
Drugs > Design.
Computer simulation.
Digital computer simulation.
Chemical models.
QSAR (Biochemistry)
elektronické knihy
electronic books
Online AccessFull text
ISBN9781849733403
1849733406
9781621981398
1621981398
9781849731676
1849731675
Physical Description1 online resource (x, 239 pages) : illustrations

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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.

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