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Add a pack of experiments and simulations from published and unpublished data #209

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merged 14 commits into from
Feb 7, 2025

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@comcon1 comcon1 commented Jan 7, 2025

  1. Finalize addition of simulations and experiments from our new paper: https://pubs.acs.org/doi/10.1021/acs.jpcb.4c04719
  2. Add (unpublished) OP experiments of three cardiolipins (!!) for the first time.
  3. Fix the mapping file for only present cardiolipin. New mapping explanation is here: de2f763#diff-29fe8a7edf1c3f3345c69ebb9c0b31f1995b778be81462bb9a5c9cf1099c45e4R1-R23
  4. Add simulations for corresponding cardiolipins in CHARMM.
  5. Add (unpublished) OP experiments with beta-octyl-glucopyranoside (beta-OG, BOG). Together with simulations.

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comcon1 commented Jan 12, 2025

I did a significant improvement of cardiolipin mappings. So it partially fixes #151

@ohsOllila ohsOllila merged commit 1109e73 into NMRLipids:main Feb 7, 2025
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@comcon1 comcon1 deleted the add-cardiolipins-bog-r1 branch February 15, 2025 17:04
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2 participants