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Molecular Modeling. Basic Principles and Applications

Beschreibung

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.

Besprechung

Dieses Buch ist sehr wertvoll, um einen Überblick über Molecular Modeling zu erhalten. Mit wenigen, vorrausgesetzten Grundkenntnissen (z.B. Lennard-Jones-Potential) gelingt es den Autoren, die wichtigsten Begriffe und gebräuchlichsten Algorithmen zu erklären.

Wir empfehlen das Buch Studenten, die Kurse in Molecular Modeling wählen, als auch Angestellten in der Medizinal-Chemie, welche auf Erkenntnisse aus dem Molecular Modeling angewiesen sind, als Lektüre.

Inhalt

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