|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|
|Date Published||1995 Jul|
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.
|Alternate Journal||J. Biomol. NMR|