Search in Molecular Dynamics simulations
by Structure or Trajectory

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2Add input simulation filerequired for trajectories

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TonB (PDB: 1IHR)

Structure

C-terminal domain of E. coli TonB — the protein that couples the inner-membrane proton gradient to nutrient import at the outer membrane. Static-structure search finds this fold across the index.

Amyloid-β 16–22

Trajectory

500 ns of the Aβ(16–22) fragment (CHARMM36m, 150 mM NaCl) — the aggregation core of the Alzheimer's-linked amyloid peptide. Trajectory search matches its conformational dynamics.

290–310 K ensemble

Filters

No file — list every indexed simulation whose ensemble temperature falls between 290 and 310 K, regardless of the protein.