✦ LIBER ✦

Molecular dynamics simulation using weak-coupling NOE distance restraining

✍ Scribed by Alain P. Nanzer; Thomas Huber; Andrew E. Torda; Wilfred F. Gunsteren

Book ID: 104762554
Publisher: Springer Netherlands
Year: 1996
Tongue: English
Weight: 494 KB
Volume: 8
Category: Article
ISSN: 0925-2738
DOI: 10.1007/bf00410327

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✦ Synopsis

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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