Molecular modeling : basic principles and applications
著者
書誌事項
Molecular modeling : basic principles and applications
Wiley-VCH, 2003
2nd ed
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注記
Previous ed.: / Hans-Dieter Höltje and Gerd Folkers. 1997
Includes bibliographical references and index
内容説明・目次
内容説明
Written by experienced experts in the field, this book describes the basics to the extent necessary for reliably judging the results from molecular modeling calculations. Without unnecessary overhead, it leads readers from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. Beginners are guided through their first modeling experiment, while routine users of modeling software are provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in this all-new, enlarged edition. "If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (Journal of the American Chemical Society) "The book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry. The authors provide practical hints for the application of the majority of available programs in computational chemistry" (Computers in Physics)
目次
Preface.1. Introduction.2. Small Molecules.3. A Case Study for Small Molecule Modeling: Dopamine D3 Receptor Antagonists.4. Introduction to Comparative Protein Modeling.5. Protein-based Virtual Screening.6. Scope and Limits of Molecular Docking.7. Example for the Modeling of Protein Ligand Complexes: Antigen Presentation by MHC Class I.Index.
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