Molecular Modeling: Basic Principles and Applications 2nd Revised edition [Mīkstie vāki]

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

Hans-Dieter Holtje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universitat Dusseldorf, where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. He is especially interested in modeling G-Protein-Coupled receptors, cytochromes, enzymes of therapeutic importance and phospholipid membranes. 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 Illkrich (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 Zurich. The focus of his research is the molecular interaction between drugs and their binding sites. Besides his work on the molecular mechanism of "conventional" nucleoside therapeutics against virus infection and cancer, his special interest has shifted to immuno-therapeutics.