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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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Edwards, L. J., Autor
Savostyanov, D. V., Autor
Welderufael, Z. T., Autor
Lee, D.1, Autor           
Kuprov, I., Autor
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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Schlagwörter: Nuclear magnetic resonance; Protein; Simulation
 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2014-04-182014-06
 Publikationsstatus: Erschienen
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1016/j.jmr.2014.04.002
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Titel: Journal of Magnetic Resonance
Genre der Quelle: Zeitschrift
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Seiten: - Band / Heft: 243 Artikelnummer: - Start- / Endseite: 107 - 113 Identifikator: -