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 Theory and Applications
To order this title, and for more information, click here
By
Jean-Pierre Doucet, Universite de Paris 7-Denis Diderot
Jacques Weber, Universite de Geneve, Suisse
Description
To order this title, and for more information, click http://nl.sitestat.com/elsevier/elsevier-com/s?st&ns_type=clickout&ns_url=[http://books.elsevier.com/bookscat/links/details.asp?isbn= &ref=CWS1] here
Audience
This book will appeal to a wide readership of researchers and students in all areas of chemistry, biology, biochemistry, and pharmacology, as well as to industrial chemists in pharmaceuticals.
Contents
Computer Graphics: an Introduction: Display and Input Devices. Elementary Graphics Primitives. Geometrical Transformations. Computer
Graphics: towards Realistic Images: Representation of 3D Objects. Viewing, Windowing and Clipping. Segments. Hidden Lines and Surfaces
Removal. Rendering. Displaying Molecular Shapes: Representation of Structural Shapes. Representation of Property Shapes. Concluding
Remarks: Symbolic Pictorial Primitives. Access to Experimental Geometrical Parameters: Crystals and X-ray Diffraction. Neutron
Scattering and Miscellaneous Techniques. NMR: a Source of Geometrical Data in Solution. The Cambridge Structural Database. The Brookhaven
Protein Data Bank. Databases of Calculated Structures. Empirical Force Field Methods and Molecular Mechanics: The Force Field.
Steric Energy and Derived Information: Strain Energy and Heat of Formation. Search for the Preferred Geometry and Energy Minimization.
Molecular Mechanics: Scope, Limitations and Evolution. Some Applications. Trends and Prospects. Monte Carlo and Molecular Dynamics
Simulations: Monte Carlo Simulations. Molecular Dynamics Simulations. Exploring the Conformational Space: Distance Geometry and
Model Builders: Distance Geometry. Exploring the Conformational Space. Model Builders. Molecular Surfaces and Volumes: Definition
of Molecular Volumes. Analytical Evaluations of Surfaces or Volumes. Numerical Methods. Boolean Operations and Molecular Comparisons.
Towards Quantitative Relationships. Concluding Remarks: Roughness and Fractal Surfaces. Key Features of Quantum Chemistry Methods
used in CAMD: The Time-Independent Schridinger Equation. Hartree-Fock and Roothaan Equations: AB initio Methods. Semi-Empirical
Methods. Density Functional Methods. Derivation and Visualization of Molecular Properties: Molecular Orbitals. Electron Densities.
Electrostatic Properties. Reactivity Indices. Molecular Similarity: Geometrical Comparisons: Molecular Superimposition. Common
Substructure Searches. Similarity between Structural Shapes. Drug Receptor Interactions: Reception Mapping and Pharmacophore Approach:
The Pharmacophore Hypothesis. Active Conformations of a Drug: Feasible Binding Modes of a Ligand Molecule at the Receptor Site. Modelling
Proteins: Structural Analysis. Representation. Determination of Geometrical Data: 2D NMR in Protein Structural Analysis. Computer
Building. Knowledge-Based Prediction: Model Building From Homology.Evaluating Similarity. Subject Index. Author Index. Colour Plate Section.
Bibliographic & ordering Information
Hardbound, 487 pages, publication date: MAR-1996
ISBN-13: 978-0-12-221285-7
ISBN-10: 0-12-221285-1
Imprint: ACADEMIC PRESS
Price: Order form
USD 210
EUR 180
GBP 115
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Last update: 25 Aug 2008
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