Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace.

TitleStructure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace.
Publication TypeJournal Article
Year of Publication1995
AuthorsScheek, R. M., N. A. J. van Nuland, B. L. de Groot, and A. Amadei
JournalJ Biomol NMR
Volume6
Issue1
Pagination106-11
Date Published1995 Jul
ISSN0925-2738
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.

DOI10.1007/BF00417496
Alternate JournalJ. Biomol. NMR
PubMed ID22911579