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Comparative Dynamics of Methionine Side-Chain in FMOC-Methionine and in Amyloid Fibrils

Liliya Vugmeyster1, Dmitry Ostrovsky2

  • 1Department of Chemistry, 1201 Larimer Street, University of Colorado at Denver, Denver, CO 80204, USA.

Chemical Physics Letters
|September 30, 2017
PubMed

Insights

Hydration significantly impacts molecular dynamics in hydrophobic cavities. Water presence drives dynamical transitions in methionine methyl groups, unlike in dry environments or simplified models.

Area of Science:

  • Biophysics
  • Chemical Physics
  • Materials Science

Background:

  • Amyloid fibrils are associated with neurodegenerative diseases.
  • Understanding the dynamics of hydrophobic cavities within these structures is crucial.
  • Methionine residues play a role in amyloid fibril formation and stability.

Purpose of the Study:

  • To investigate the role of hydration in the dynamics of methionine methyl groups.
  • To compare molecular dynamics in amyloid fibrils with a simplified hydrophobic model (FMOC-Met).
  • To determine if hydration is essential for the observed dynamical transition.

Main Methods:

  • Comparative analysis of molecular dynamics simulations.
  • Focus on methionine methyl group motions.
  • Utilized Fluorenylmethyloxycarbonyl-Methionine (FMOC-Met) as a model system.

Main Results:

  • The dynamical cross-over observed in hydrated amyloid fibril cavities was suppressed in FMOC-Met.
  • This suppression in FMOC-Met mirrors findings in dry amyloid fibrils.
  • Methyl group dynamics in FMOC-Met were dominated by rotations, even at higher temperatures.

Conclusions:

  • Cavity hydration is the key factor driving the dynamical transition of methionine methyl groups.
  • Simplified hydrophobic models like FMOC-Met do not fully replicate the behavior of hydrated amyloid fibril cavities.
  • These findings highlight the importance of water in modulating molecular dynamics within biological systems.
Keywords:
deuterium NMRmethioninemethyl group dynamicsrelaxation timessolids-state NMR

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