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Mentink-Vigier, F., S. Vega, and G. De Paepe, Fast and accurate MAS-DNP simulations of large spin ensembles. Phys. Chem. Chem. Phys., 2017. 19(5): p. 3506-3522.
A deeper understanding of parameters affecting Magic Angle Spinning Dynamic Nuclear Polarization (MAS-DNP), an emerging nuclear magnetic resonance hyperpolarization method, is crucial for the development of new polarizing agents and the successful implementation of the technique at higher magnetic fields (>10 T). Such progress is currently impeded by computational limitation which prevents the simulation of large spin ensembles (electron as well as nuclear spins) and to accurately describe the interplay between all the multiple key parameters at play. In this work, we present an alternative approach to existing cross-effect and solid-effect MAS-DNP codes that yields fast and accurate simulations. More specifically we describe the model, the associated Liouville-based formalism (Bloch-type derivation and/or Landau-Zener approximations) and the linear time algorithm that allows computing MAS-DNP mechanisms with unprecedented time savings. As a result, one can easily scan through multiple parameters and disentangle their mutual influences. In addition, the simulation code is able to handle multiple electrons and protons, which allows probing the effect of (hyper)polarizing agents concentration, as well as fully revealing the interplay between the polarizing agent structure and the hyperfine couplings, nuclear dipolar couplings, nuclear relaxation times, both in terms of depolarization effect, but also of polarization gain and buildup times.
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PhD Studentship – Applications of large-scale NMR, EPR and MRI simulations
From The DNP-NMR Blog:
PhD Studentship – Applications of large-scale NMR, EPR and MRI simulations
PhD Studentship – Applications of large-scale NMR, EPR and MRI simulations
PhD Supervisor: Ilya Kuprov
Application Deadline: 01 June 2016
Project Description:
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News from NMR blogs
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01-14-2016 07:24 AM
[NMR paper] Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
J Phys Chem B. 2014 May 15;118(19):5119-29
Authors: Hansen SK, Vestergaard M, Thøgersen L, Schiøtt B, Nielsen NC, Vosegaard T
Abstract
We present a method to...
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...
nmrlearner
Journal club
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02-11-2012 10:31 AM
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
Fast and accurate algorithm for the simulation of NMR spectra of large spin systems.
J Magn Reson. 2011 Apr;209(2):123-30
Authors: Castillo AM, Patiny L, Wist J
The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems containing up to 13 spins , which obviously does not...