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Paramagnetic Pertur...
Paramagnetic Perturbation of the F-19 NMR Chemical Shift in Fluorinated Cysteine by O-2 : A Theoretical Study
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- Li, Xin (author)
- KTH,Teoretisk kemi
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- Rinkevicius, Zilvinas (author)
- KTH,Teoretisk kemi
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- Tu, Yaoquan (author)
- Örebro universitet,Akademin för naturvetenskap och teknik,Biophysical Chemistry
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Tian, He (author)
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- Ågren, Hans (author)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2009-07-16
- 2009
- English.
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In: Journal of Physical Chemistry B. - Washington, D. C. : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 113:31, s. 10916-10922
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We present a combined molecular dynamics and density functional theory study of dioxygen-induced perturbation of the F-19 NMR chemical shifts in an aqueous solution of fluorinated cysteine under 100 atm of O-2 partial pressure. Molecular dynamics Simulations are carried out to determine the dominant structures of O-2 and the fluorinated cysteine complexes in water, and the collected structural information is exploited in computation of F-19 chemical shifts using density functional theory. The obtained results indicate that the density redistribution of the O-2 unpaired electrons between the dioxygen and fluorinated cysteine is responsible for the experimentally observed perturbation of the F-19 NMR chemical shifts, where the Fermi contact interaction plays the key role. The O-2-induced paramagnetic F-19 chemical shift, averaged over the simulation trajectory, is comparable with the reported experimental values, proving the availability of the developed strategy for modeling F-19 NMR chemical shifts in the presence of paramagnetic agents in ail aqueous solution. The applicability of the combined molecular dynamics/density functional theory approach for dioxygen NMR perturbation to all resonating nuclei including H-1, C-13, N-15, and F-19 is emphasized, and the ramification of this for investigations of membrane protein structures is discussed.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- correlated molecular calculations
- hyperfine coupling-constants
- particle mesh ewald
- gaussian-basis sets
- solvent exposure
- liquid
- water
- protein-structure
- functional theory
- immersion depth
- dynamics
- method
- NATURAL SCIENCES
- Chemistry
- Physical chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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