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changes.mady.by.user Anika Friedman

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changes.mady.by.user Chapin Cavender

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Participants

Goals

  • Update on helical peptide benchmarks

Edit 2024-02-29

CC and MKG contacted the SHIFTX2 developers about this problem, and this has been resolved as a bug in reading atom names from PDB files extracted from MD trajectories. With correct atom names, SHIFTX2 produces the expected increase in chemical shift in helical conformations sampled by MD simulations.

Discussion topics

Item

Presenter

Notes

Helical peptide benchmarks

View file
name2023-12-14-chemical-shifts.pdf

Chapin Cavender

  • CC - ShiftX2 estimates do not correlate well with structural metrics of helicity

    • (All) - This is strange, we should reach out to LiveCoMS authors about this

Espaloma Benchmarks

Anika Friedman

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