title: Molecular dynamics simulation using weak-coupling NOE distance restraining.
abstract: Application of the weak-coupling scheme to restrain the configurations of a molecular system to a set of NOE distance restraints is investigated using two test systems: (i) a 15-atom chain molecule with one distance restraint; and (ii) a protein molecule with hundreds of NOE distance restraints. Atom-atom distance restraining by the weak-coupling technique is possible, but this method does not produce as good results as the penalty function method normally used to maintain NOE distance restraints.
authors.affiliation: Department of Physical Chemistry, Swiss Federal Institute of Technology, CH-8092, Zürich, Switzerland.
authors.forename: A P
authors.initials: AP
authors.lastname: Nanzer
authors.forename: T
authors.initials: T
authors.lastname: Huber
authors.forename: A E
authors.initials: AE
authors.lastname: Torda
authors.forename: W F
authors.initials: WF
authors.lastname: van Gunsteren