Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add a pack of experiments and simulations from published and unpublished data #209

Merged
merged 14 commits into from
Feb 7, 2025
Merged

Add a pack of experiments and simulations from published and unpublished data #209

merged 14 commits into from
Feb 7, 2025

Conversation

comcon1
Copy link
Member

@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 Add (unpublished) OP experiments of three cardiolipins (!!)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 Add (unpublished) OP experiments with beta-octyl-glucopyranoside (beta-OG, BOG).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.

comcon1 added 14 commits January 7, 2025 15:11
@comcon1
add ~20w/l experiment with POPC. Rebuild quality&ranking.
c837235
@comcon1
update POPC dehydration experiments to 3-rd digit precision
8163c19
@comcon1
Add BOG simulations (1:1, 1:2, 2:3).
bf4d97b
@comcon1
add experimental data for bOG/DMPC order parameters
f7a6130
@comcon1
Add TOCL(Na/TMA) and TLCL(Na) simulations in CHARMM (by Ferdinand Hör…
deda2a1 
…stel)
@comcon1
Add 3 cardiolipin exepriments of Ferdinand Hörstel (from UiB's intern…
cda901e 
…ship) [TOCL/Na, TOCL/TMA, TLCL/Na]
@comcon1
Create standard mapping for cardiolipin molecule. Draw the explanatio…
de2f763 
…n. Changed TOCL mappings. Recompute OP vals for TOCLs.
@comcon1
Update 3 systems of Milka Doktorova after she supplemented TPRs.
e963f74
@comcon1
Fix type in TLCL experiment; add TMCL experiment and simulation (F.Hö…
3252dab 
…rstel)
@comcon1
Modify DMPC quality after adding one more experiment
8f77079
@comcon1
add TMCL to the dict
91e316f
@comcon1
update POPC quality after adding 3rd digit to the exp data
d20d3c7
@comcon1
add TMCL mapping
2cd8e97
@comcon1
Update information about the published paper (Kurki,Nesterenko, .. ,M…
694fd8c 
…iettinen, JPCB, 2024).
@comcon1
Copy link
Member Author

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
1 check passed
@comcon1 comcon1 deleted the add-cardiolipins-bog-r1 branch February 15, 2025 17:04
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@comcon1 @ohsOllila