Molecular Modeling

Basic Principles and Applications

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

228 pages, parution le 07/08/2003 (2^eme édition)

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Résumé

Written by experienced experts in the field, this book describes the basics to the extent necessary for reliably judging the results from molecular modeling calculations.
Without unnecessary overhead, it leads readers from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. Beginners are guided through their first modeling experiment, while routine users of modeling software are provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in this all-new, enlarged edition.

"If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (Journal of the American Chemical Society)

"The book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry. The authors provide practical hints for the application of the majority of available programs in computational chemistry" (Computers in Physics)

Introduction
Modeling of small molecules
- Generation of 3 D coordinates
- Computational tools for geometry optimizations
- Conformational analysis
- Determination of molecular interaction potentials
- A Case study for small molecule modeling
Introduction to protein modeling
- Principles of protein structure
- Comparative protein modeling
- Model refinement and molecular dynamics
- Validation of protein models
- Modeling protein properties
- Protein-based virtual screening
- Docking Algorithms
- Scoring Functions
- Virtual Screening
- Worked example for the modeling of a protein-ligand complex

Caractéristiques techniques

	PAPIER
Éditeur(s)	Wiley
Auteur(s)	Hans-Dieter Höltje, Wolfgang Sippl, Didier Rognan, Gerd Folkers
Parution	07/08/2003
Édition	2^eme édition
Nb. de pages	228
Format	17 x 24
Couverture	Broché
Poids	475g
Intérieur	Noir et Blanc
EAN13	9783527305896