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Slow dynamics in protein fluctuations revealed by time-structure based independent component analysis: The case of domain motions

Naritomi, Yusuke, Fuchigami, Sotaro·2011·The Journal of Chemical Physics

Abstract

Protein dynamics on a long time scale was investigated using all-atom molecular dynamics (MD) simulation and time-structure based independent component analysis (tICA). We selected the lysine-, arginine-, ornithine-binding protein (LAO) as a target protein and focused on its domain motions in the open state. A MD simulation of the LAO in explicit water was performed for 600 ns, in which slow and large-amplitude domain motions of the LAO were observed. After extracting domain motions by rigid-body domain analysis, the tICA was applied to the obtained rigid-body trajectory, yielding slow modes of the LAO’s domain motions in order of decreasing time scale. The slowest mode detected by the tICA represented not a closure motion described by a largest-amplitude mode determined by the principal component analysis but a twist motion with a time scale of tens of nanoseconds. The slow dynamics of the LAO were well described by only the slowest mode and were characterized by transitions between two basins. The results show that tICA is promising for describing and analyzing slow dynamics of proteins.

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Metadata

Authors
Naritomi, Y., & Fuchigami, S.
Venue
The Journal of Chemical Physics
Published
2011-02-09
Volume
134
Issue
6
Pages
065101-065101
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W2091701505
Cited by
299
References
3
FWCI
1.29
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Slow dynamics in protein fluctuations revealed by time-structure based independent component analysis: The case of domain motions. https://app.cochat.ai/papers/10.1063/1.3554380
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Naritomi, Y., & Fuchigami, S. (2011). Slow dynamics in protein fluctuations revealed by time-structure based independent component analysis: The case of domain motions. The Journal of Chemical Physics. https://doi.org/10.1063/1.3554380

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