Molecular dynamics simulation using weak-coupling NOE distance restraining.
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.
Nanzer
A P
AP
Department of Physical Chemistry, Swiss Federal Institute of Technology, CH-8092, Zürich, Switzerland.
Huber
T
T
Torda
A E
AE
van Gunsteren
W F
WF