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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 | ||||
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Helical peptide benchmarks
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Espaloma Benchmarks |
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