基本説明
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.
Full Description
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)
Contents
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.
