Molecular dynamics simulation using weak-coupling NOE distance restraining

Nanzer, Alain P., Huber, Thomas, Torda, Andrew E. and van Gunsteren, Wilfred F. (1996) Molecular dynamics simulation using weak-coupling NOE distance restraining. Journal of Biomolecular NMR, 8 3: 285-291. doi:10.1007/BF00410327

Author Nanzer, Alain P.
Huber, Thomas
Torda, Andrew E.
van Gunsteren, Wilfred F.
Title Molecular dynamics simulation using weak-coupling NOE distance restraining
Journal name Journal of Biomolecular NMR   Check publisher's open access policy
ISSN 0925-2738
Publication date 1996-10
Sub-type Article (original research)
DOI 10.1007/BF00410327
Volume 8
Issue 3
Start page 285
End page 291
Total pages 7
Place of publication Leiden, The Netherlands
Publisher Kluwer
Language eng
Subject 030402 Biomolecular Modelling and Design
030505 Physical Organic Chemistry
030606 Structural Chemistry and Spectroscopy
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. © 1996 ESCOM Science Publishers B.V.
Keyword Time-averaged distance restraints
Weak coupling
MD simulations
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
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