Computer simulation of the conformational behavior of cholecystokinin fragments: conformational families of sulfated CCK8
| Autor: | Bernard Maigret, Marie-Claude Fournie-Zaluski, M. Pesquer, M. Kreissler, Bernard-Pierre Roques |
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| Rok vydání: | 1989 |
| Předmět: |
Quantitative Biology::Biomolecules
Aqueous medium Chemistry Protein Conformation Sulfates Monte Carlo method Theoretical models Sincalide Computer Science Applications Sulfation Protein structure Computational chemistry Drug Discovery Principal component analysis Computer Simulation Physical and Theoretical Chemistry Conformational isomerism Cholecystokinin |
| Zdroj: | Journal of computer-aided molecular design. 3(1) |
| ISSN: | 0920-654X |
| Popis: | Display methods, such as principal component analysis, and clustering methods were applied to a sample of cholecystokinin, (sulfated CCK8) conformations obtained from a Monte Carlo simulation. It is shown that six families of conformations can entirely describe the sample. Each family represents a typical conformer. These theoretical models are in agreement with recent experimental results which stress the predominance of folded conformers in aqueous medium. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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