This Book Explains The Basics Of Molecular Modelling In A Competent Yet Easily Understandable Way

Research and Markets (http://www.researchandmarkets.com/reports/c75266) has announced the addition of “Molecular Modelling: Basic Principles and Applications, 3rd Edition” to their offering.

Ideal for beginners, this book explains the basics of modelling in a competent yet easily understandable way. Following complete sections on the modelling of small molecules, protein modelling and chemogenomics, completely worked-out examples show the way to the reader’s first modelling experiment.

This new, third edition features a new chapter on chemogenomics, reflecting the trend towards ‘chemical biology’, as well as the protein modelling example being completely rewritten for a better ‘feel’ of modelling complex biomolecules.

The authors are experienced university teachers who regularly hold courses on molecular modelling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modelling techniques and software currently available.

Author Info:

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 interaction between drugs and their binding sites.

THE MODELING OF SMALL MOLECULES

Generation of 3 D coordinates

Computational tools for geometry optimizations

Conformational analysis

Determination of molecular interaction potentials

INTRODUCTION TO PROTEIN MODELING

Principles of protein structure

Comparative protein modelling

Model refinement and molecular dynamics

Validation of protein models

Modelling protein properties

Protein-based virtual screening

Docking Algorithms

Scoring Functions

Virtual Screening

CHEMOGENOMICS

Target Families

Ontology of Ligands

Design of Targeted Libraries

WORKED EXAMPLES

A case study for small molecule modelling

Modelling of a protein-ligand complex

For more information visit http://www.researchandmarkets.com/reports/c75266