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

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

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.

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