Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics

The Journal of Chemical Physics
A C J WeberE E Burnell

Abstract

The NMR spectra of n-pentane as solute in the liquid crystal 5CB are measured at several temperatures in the nematic phase. Atomistic molecular dynamics simulations of this system are carried out to predict the dipolar couplings of the orientationally ordered pentane, and the spectra predicted from these simulations are compared with the NMR experimental ones. The simulation predictions provide an excellent starting point for analysis of the experimental NMR spectra using the covariance matrix adaptation evolutionary strategy. This shows both the power of atomistic simulations for aiding spectral analysis and the success of atomistic molecular dynamics in modeling these anisotropic systems.

References

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Citations

Jun 8, 2013·The Journal of Chemical Physics·Mattia Felice PalermoClaudio Zannoni
Jul 15, 2015·The Journal of Chemical Physics·Adrian C J WeberClaudio Zannoni
Jan 17, 2015·The Journal of Chemical Physics·E Elliott BurnellCornelis A de Lange
Apr 3, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Antonio PizzirussoClaudio Zannoni
May 3, 2018·The Journal of Chemical Physics·P M SingerW G Chapman

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Methods Mentioned

BETA
NMR

Software Mentioned

GAUSSIAN
ES
NAMD
OPLS
CMA

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The Journal of Chemical Physics
W Leo MeertsE E Burnell
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