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 investig ated using two test systems: (i) a 15-atom chain molecule with one dis tance restraint; and (ii) a protein molecule with hundreds of NOE dist ance restraints. Atom-atom distance restraining by the weak-coupling t echnique is possible, but this method does not produce as good results as the penalty function method normally used to maintain NOE distance restraints.