Nuclear Overhauser effect simulations

S. Gabl, C. Schroeder, D. Braim, H. Weingaertner, O. Steinhauser, Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories application to an ionic liquid, J. Chem. Phys. 140 (18) (2014) 184503/1-184503/17. 

E. T. Olejniczak, C. M. Dobson, M. Karplus, and R. M. Levy, /. Am. Chem. Soc., 106, 1923 (1984). Motional Averaging of Proton Nuclear Overhauser Effects in Proteins. Predictions from a Molecular Dynamics Simulation of Lysozyme. 

Gerig has evaluated force field models for trifluoroethanol-water mixture in order to perform a reliable MD simulation of the system. In this study it was very important to obtain good description of solvent fluorine/solute hydrogen NMR cross-relaxation obtained from solute-solvent nuclear Overhauser effects (NOE). An additional requirement was good agreement between experimental and simulated diffusion coefficients as NMR cross relaxation depends on the diffusion of the components in the mfacture. It was found that OPLS-AA (TFE) and TIP5P-E (H2O) did do a reasonably good work. The mixture will be used as a solvent for small peptides in the future. 

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