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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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Banting, Lee, Clark, Tim, 1949-
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Cambridge, U.K. : Royal Society of Chemistry, 2012.
Colección:RSC drug discovery series ; 20.
Temas:
Drugs > Design > Computer simulation.
Drugs > Design.
Computer simulation.
Digital computer simulation.
Chemical models.
QSAR (Biochemistry)
Drug Design
Computer Simulation
Models, Chemical
Models, Molecular
Molecular Dynamics Simulation
Chemical Phenomena
Quantitative Structure-Activity Relationship
Médicaments > Conception > Simulation par ordinateur.
Médicaments > Conception.
Simulation par ordinateur.
Modèles chimiques.
Relations structure-activité quantitatives (Biochimie)
simulation.
Pharmacology.
MEDICAL > Drug Guides.
MEDICAL > Nursing > Pharmacology.
MEDICAL > Pharmacology.
MEDICAL > Pharmacy.
Drugs > Design
Digital computer simulation
Computer simulation
Chemical models
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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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