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Categories: Medicinal Chemistry >> Molecular Modelling

Molecular Modeling. Basic Principles and Applications

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

Paperback, 320 Pages
3rd Edition, 2008
ISBN: 978-3-527-31568-0
Wiley-VCH

Description

Written by experienced experts in molecular modeling, this book describes the basics to the extent that is necessary to reliably judge the results from molecular modeling calculations.

Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. The beginner is guided through the first modeling experiment, and the routine user of modeling software provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in all-new and enlarged edition.

Editorial Review

This book is very valuable, in order to receive an overview of Molecular Modeling. With few, assumed basic knowledge (e.g. Lennard Jones potential) the authors succeed in explaining the most important terms and the most common algorithms.

We recommend this book to students, who select courses in Molecular Modeling, and employees in medical chemistry, who are dependent on discoveries from Molecular Modeling, as a lecture.

Contents

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