Molecular dynamics simulation using weak-coupling NOE distance restraining.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Journal of biomolecular NMR
دوره 8 3 شماره
صفحات -
تاریخ انتشار 1996