Quantum mechanical NMR simulation algorithm for protein-size spin systems.
J Magn Reson. 2014 Apr 18;243C:107-113
Authors: Edwards LJ, Savostyanov DV, Welderufael ZT, Lee D, Kuprov I
Abstract
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling quantum mechanical simulation methods have not so far been available. In this communication we adapt the restricted state space approximation to protein NMR spectroscopy and illustrate its performance by simulating common 2D and 3D liquid state NMR experiments (including accurate description of relaxation processes using Bloch-Redfield-Wangsness theory) on isotopically enriched human ubiquitin - a protein containing over a thousand nuclear spins forming an irregular polycyclic three-dimensional coupling lattice. The algorithm uses careful tailoring of the density operator space to only include nuclear spin states that are populated to a significant extent. The reduced state space is generated by analysing spin connectivity and decoherence properties: rapidly relaxing states as well as correlations between topologically remote spins are dropped from the basis set.
PMID: 24792963 [PubMed - as supplied by publisher]
[NMR paper] Quantum mechanical NMR simulation algorithm for protein-size spin systems
Quantum mechanical NMR simulation algorithm for protein-size spin systems
Publication date: Available online 18 April 2014
Source:Journal of Magnetic Resonance</br>
Author(s): Luke J. Edwards , D.V. Savostyanov , Z.T. Welderufael , Donghan Lee , Ilya Kuprov</br>
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling quantum mechanical simulation methods have not so far been available. In this communication we adapt the restricted state space approximation to protein NMR spectroscopy and...
[NMR paper] Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
Related Articles Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of (1)H NMR spectra of complex mixtures and biofluids.
J Magn Reson. 2014 Feb 18;242C:67-78
Authors: Tiainen M, Soininen P, Laatikainen R
Abstract
The quantitative interpretation of (1)H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing,...
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[NMR paper] Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR Spectra of Complex Mixtures and Biofluids
Publication date: Available online 18 February 2014
Source:Journal of Magnetic Resonance</br>
Author(s): Mika Tiainen , Pasi Soininen , Reino Laatikainen</br>
The quantitative interpretation of 1H NMR spectra of mixtures like the biofluids is a demanding task due to spectral complexity and overlap. Complications may arise also from water suppression, T2-editing, protein interactions, relaxation differences of the species, experimental artifacts and,...
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02-19-2014 03:12 PM
Size and Memory Both Matter in Quantum Computing - ScienceBlog.com (blog)
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Size and Memory Both Matter in Quantum Computing
ScienceBlog.com (blog)
Dynamical decoupling techniques based on carefully crafted sequences of â??pulsesâ?? have long been used to improve resolution in nuclear magnetic resonance, for instance, in the analysis of protein structure. These techniques have also been shown to ...
Size and Memory Both Matter in Quantum Computing - ScienceBlog.com (blog)
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07-15-2013 07:17 PM
[NMR thesis] I. Quantum-mechanical chemical exchange. II. NMR of semiconductors
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Kurur, Narayanan Damodaran (1992) I. Quantum-mechanical chemical exchange. II. NMR of semiconductors. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:09022011-090934651
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09-02-2011 07:31 PM
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...
Quantum mechanical NMR simulation algorithm for protein-size spin systems.
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