首页|Correlated dipolar and dihedral fluctuations in a protein

Correlated dipolar and dihedral fluctuations in a protein

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  • NSTL
  • Elsevier
Dihedral fluctuations are not directly amenable due to the limitation of the experimental probe. NMR experiments probe dipolar fluctuations given in terms of cross-correlated relaxation (CCR) rates, given by the zero frequency spectral density function of the fluctuations. Here, we calculate the zero frequency spectral function from molecular dynamics trajectories for dipolar and dihedral angle fluctuations and show that they are correlated. Thus, the CCR can be a marker of dihedral fluctuations.

CorrelationDipolar fluctuationDihedral fluctuationsMolecular dynamicsSecondary structureMODEL-FREE APPROACHANGLE PSICROSS-CORRELATIONMOLECULAR-DYNAMICSRELAXATION RATESNMR RELAXATIONBACKBONERANGECOUPLINGSMOTIONS

Moulick, Abhik Ghosh、Chakrabarti, J.

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SN Bose Natl Ctr Basic Sci

2022

10.1016/j.cplett.2022.139574

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.797
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