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Zusatztext "...true to the spirit of most of the collection! covering a diversity of aspects in computational chemistry...particularly valuable to those involved in computer-aided drug design." (Journal of Medicinal Chemistry! Vol. 45! No. 10) Informationen zum Autor Kenny B. Lipkowitz , PhD, is a retired Professor of Chemistry from North Dakota State University. Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters. Klappentext In fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Methoden werden mit theoretischem Hintergrund, Hinweisen zur richtigen Anwendung, Warnungen vor häufigen Fehlern und einer umfangreichen Bibliographie besprochen. Zusammenfassung Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Talking about various fields of computational chemistry, this work focuses on molecular docking, and contains tutorials on spin-orbit coupling and cellular automata modeling. Inhaltsverzeichnis 1. Small Molecule Docking and Scoring (Ingo Muegge and Matthias Rarey). Introduction. Algorithms for Molecular Docking. Appendix. Books Published on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B. Boyd). Introduction. Computers in Chemistry. Chemical Information. Computational Chemistry. Artificial Intelligence and Chemometrics. Crystallography, Spectroscopy, and Thermochemistry. Quantum Chemistry. Fundamentals of Quantum Theory. Applied Quantum Chemistry. Crystals, Polymers, and Materials. Selected Series and Proceedings from Long-Running Conferences. Molecular Modeling. Molecular Simulation. Molecular Design and Quantitative Structure-Activity Relationships. Graph Theory in Chemistry. Trends. Concluding Remarks. References. Author Index. Subject Index. The Docking Problem. Placing Fragments and Rigid Molecules. Flexible Ligand Docking. Handling Protein Flexibility. Docking of Combinatorial Libraries. Scoring. Shape and Chemical Complementary Scores. Force Field Scoring. Empirical Scoring Functions. Knowledge-Based Scoring Functions. Comparing Scoring Functions in Docking Experiments: Consensus Scoring. From Molecular Docking to Virtual Screening. Protein Data Preparation. Ligand Database Preparation. Docking Calculation. Postprocessing. Applications. Docking as a Virtual Screening Tool. Docking as a Ligand Design Tool. Concluding Remarks. Acknowledgments. References. 2. Protein-Protein Docking (Lutz P. Ehrlich and Rebecca C. Wade). Introduction. Why This Topic? Protein-Protein Binding Data. Challenges for Computational Docking Studies. Computational Approaches to the Docking Problem. Docking = Sampling + Scoring. Rigid-Body Docking. Flexible Docking. Example. Estimating the Extent of Confor...
