Refinement of the NMR structures of alpha-conotoxin MI using molecular dynamics simulation with explicit solvent water and a full molecular force field.
Chem Pharm Bull (Tokyo)
; 49(3): 249-52, 2001 Mar.
Article
en En
| MEDLINE
| ID: mdl-11253912
ABSTRACT
Three NMR structures of alpha-conotoxin MI, a potent antagonist of the nicotinic acetylcholine receptor, have been refined using molecular dynamics (MD) simulation with explicit water. Although the convergence of the NMR structures of alpha-conotoxin MI was not sufficient to provide detailed structural features, the average structures obtained from MD simulations converged to one conformation, providing structural characteristics. The resulting structure was also found to be consistent with the results of amide proton-exchange experiments. These results demonstrate that MD simulation with explicit solvent water is very useful in refining NMR structures.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Conotoxinas
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Chem Pharm Bull (Tokyo)
Año:
2001
Tipo del documento:
Article
País de afiliación:
Japón