Title | Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace. |
Publication Type | Journal Article |
Year of Publication | 1995 |
Authors | Scheek, R. M., N. A. J. van Nuland, B. L. de Groot, and A. Amadei |
Journal | J Biomol NMR |
Volume | 6 |
Issue | 1 |
Pagination | 106-11 |
Date Published | 1995 Jul |
ISSN | 0925-2738 |
Abstract | We address the question how well proteins can be modelled on the basis of NMR data, when these data are incorporated into the protein model using distance restraints in a molecular dynamics simulation. We found, using HPr as a model protein, that distance restraining freezes the essential motion of proteins, as defined by Amadei et al. [Amadei, A., Linssen, A.B.M. and Berendsen, H.J.C. (1993) Protein Struct. Funct. Genet., 17, 412-425]. We discuss how modelling protocols can be improved in order to solve this problem. |
DOI | 10.1007/BF00417496 |
Alternate Journal | J. Biomol. NMR |
PubMed ID | 22911579 |
- Log in to post comments
- Google Scholar
- PubMed
- DOI