Hans-Dieter Höltje

Molecular Modeling

By Hans-Dieter Höltje, Wolfgang Sippl, Didier Rognan, Gerd Folkers

• Broschiertes Buch

Produktbeschreibung

Ideal for beginners, this new, third edition explains the basics of modeling in a competent yet easily understandable way. It features a new chapter on chemogenomics, as well as a completely rewritten protein-modeling example for a better 'feel' of modeling complex biomolecules.

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Umfassend und präzise, besonders für Anfänger gut verständlich: Dieser Band erklärt die Grundlagen der Molekülmodellierung kompetent und nachvollziehbar. Ausführlichen Informationen zur Modellierung von kleinen Molekülen und Proteinen folgen durchgearbeitete Beispiele, die dem Leser den Weg zum ersten eigenen Experiment ebnen. Neu in dieser dritten Auflage ist ein Kapitel zur Chemogenomik, das (gemeinsam mit dem überarbeiteten und erweiterten Beispiel zur Behandlung komplizierterer Biomoleküle) den gegenwärtigen Trend zur ?chemischen Biologie? widerspiegelt.Die Autoren, erfahrene Dozenten in diesem Themenbereich, garantieren die Praxistauglichkeit des Bandes als Begleiter einschlägiger Vorlesungen. Für Fachleute interessant: Als einziges gegenwärtig erhältliches Werk enthält das Buch einen systematischen Vergleich der Möglichkeiten und Grenzen moderner MM-Verfahren und entsprechender Software-Pakete.

Produktdetails

• Verlag: Wiley-VCH
• Artikelnr. des Verlages: 1131568 000
• 3. Aufl.
• Seitenzahl: 322
• Erscheinungstermin: 16. Januar 2008
• Englisch
• Abmessung: 244mm x 170mm x 17mm
• Gewicht: 615g
• ISBN-13: 9783527315680
• ISBN-10: 3527315683
• Artikelnr.: 22894611

Autorenporträt

Hans-Dieter Höltje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universität Düsseldorf (Germany) where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. Wolfgang Sippl is Professor of Pharmaceutical Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He is interested in 3D QSAR, molecular docking and molecular dynamics, and their applications in drug design and pharmacokinetics. Didier Rognan leads the Drug Bioinformatics Group at the Laboratory for Molecular Pharmacochemistry in Illkirch (France). He is mainly interested in all aspects (method development, applications) of protein-based drug design and virtual screening. Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH Zürich (Switzerland). The focus of his research is the molecular interation between drugs and their binding sites.

Inhaltsangabe

Introduction Small Molecules
Generation of 3D
Coordinates
Computational Tools for Geometry Optimization
Conformational Analysis
Determination of Molecular Interaction Potentials
Pharmacophore Identification
3D QSAR Methods A Case Study for Small Molecule Modeling: Dopamine D3 Receptor Antagonists
Building a Pharmacophore Model
3D QSAR Analysis Introduction to Comparative Protein Modeling
Where and How to get Information on Proteins
Terminology and Principles of Protein Structure
Comparative Protein Modeling
Optimization Procedures
Model Refinement
Molecular Dynamics
Validation of Protein Models
Properties of Proteins Virtual Screening and Docking
Preparation of the Partners
Docking Algorithms
Scoring Functions
Postfiltering Virtual Screening Results
Comparison of Different Docking and Scoring Methods
Examples of successful Virtual Screening Studies Scope and Limits of Molecular Docking
Docking in the Polar Active Site that Contains Water
Including Cofactor in Docking? (NEW)
Impact of Tautomerism on Docking (NEW) Chemogenomic Approaches to Rational Drug Design (NEW)
Description of Ligand and Target Spaces
Ligand
based Chemogenomic Approaches
Targed
based Chemogenomic Approaches
Target
Ligand Based Chemogenomic Approaches A Case Study for Protein Modeling: the Nuclear Hormone Receptor CAR as an Example for Comparative Modeling and the Analysis of Protein
Ligand Complexes (NEW)
The Biochemical and Pharmacological Description of the Problem
Comparative Modeling of the Human Nuclear Hormone Receptor CAR
Analysis of the Models that Emerged from MD Simulations
Analysis of CAR Mutants
Modeling of CAR
Ligand Complexes
The CAR X
Ray Structure Comes into Play
Virtual Screening for Novel CAR Activators