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  Quantum mechanical NMR simulation algorithm for protein-size spin systems.

Edwards, L. J., Savostyanov, D. V., Welderufael, Z. T., Lee, D., & Kuprov, I. (2014). Quantum mechanical NMR simulation algorithm for protein-size spin systems. Journal of Magnetic Resonance, 243, 107-113. doi:10.1016/j.jmr.2014.04.002.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-DBD6-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-CC6D-3
Genre: Journal Article

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2039342.pdf (Publisher version), 2MB
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 Creators:
Edwards, L. J., Author
Savostyanov, D. V., Author
Welderufael, Z. T., Author
Lee, D.1, Author              
Kuprov, I., Author
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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Free keywords: Nuclear magnetic resonance; Protein; Simulation
 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 se

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Language(s): eng - English
 Dates: 2014-04-182014-06
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.jmr.2014.04.002
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Title: Journal of Magnetic Resonance
Source Genre: Journal
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Pages: - Volume / Issue: 243 Sequence Number: - Start / End Page: 107 - 113 Identifier: -