On the Interpretation of Residual Dipolar Couplings as Reporters of Molecular Dynamics

2004 ◽  
Vol 126 (39) ◽  
pp. 12646-12650 ◽  
Author(s):  
Kai Fredriksson ◽  
Martti Louhivuori ◽  
Perttu Permi ◽  
Arto Annila
Keyword(s):  
Molecular Dynamics ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings

Direct prediction of residual dipolar couplings of small molecules in a stretched gel by stochastic molecular dynamics simulations

2015 ◽  
Vol 53 (3) ◽  
pp. 213-217 ◽  
Author(s):  
Andreas O. Frank ◽  
J. Christoph Freudenberger ◽  
Alexey K. Shaytan ◽  
Horst Kessler ◽  
Burkhard Luy
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Dynamics Simulations

Limited Flexibility of Lactose Detected from Residual Dipolar Couplings Using Molecular Dynamics Simulations and Steric Alignment Methods

2005 ◽  
Vol 127 (10) ◽  
pp. 3589-3595 ◽  
Author(s):  
Manuel Martín-Pastor ◽  
Angeles Canales ◽  
Francisco Corzana ◽  
Juan L. Asensio ◽  
Jesús Jiménez-Barbero
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Dynamics Simulations

scholarly journals Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

2019 ◽  
Vol 10 (38) ◽  
pp. 8774-8791 ◽  
Author(s):  
Pavleta Tzvetkova ◽  
Ulrich Sternberg ◽  
Thomas Gloge ◽  
Armando Navarro-Vázquez ◽  
Burkhard Luy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Structural Models ◽  
Dipolar Couplings ◽  
Conformational Space ◽  
Flexible Molecules ◽  
Dynamics Simulations

The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.

Comparison of Aqueous Molecular Dynamics with NMR Relaxation and Residual Dipolar Couplings Favors Internal Motion in a Mannose Oligosaccharide

2001 ◽  
Vol 123 (20) ◽  
pp. 4792-4802 ◽  
Author(s):  
Andrew Almond ◽  
Jakob Bunkenborg ◽  
Thomas Franch ◽  
Charlotte H. Gotfredsen ◽  
Jens Ø. Duus
Keyword(s):  
Molecular Dynamics ◽  
Residual Dipolar Couplings ◽  
Nmr Relaxation ◽  
Internal Motion ◽  
Dipolar Couplings
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