Wednesday, April 24, 2019

NMRlipids IV: Toward submission of the manuscript about PS lipids (2)

The manuscript describing results about PS lipids from the NMRlipids IV project has progressed substantially since the previous blog post, and I believe that it is almost ready for submission now. However, we cannot proceed with the submission before we have simulation details from the data delivered by Tom Piggot, Jesper Madsen and Josef Melcr, see ToDo points in the supplementary information.

I have now changed the title of the manuscript to "Headgroup structure and cation binding in phosphatidylserine lipid bilayers". Let me know if you think that we should add molecular dynamics and/or NMR experiments in the title, or if you have other suggestions.

If you have any comments regarding the manuscript, please let me know. I would like to proceed with the submission as soon as possible. I think that a suitable journal for the manuscript would be, e.g., The Journal of Physical Chemistry B or Physical Chemistry Chemical Physics. Let me know if there are opinions about this.


  1. Alternative suggestion for the title is "Headgroup structure and cation binding in phosphatidylserine lipid bilayers: comparison of molecular dynamics models to NMR data"

  2. I prefer the shorter one, and I could even drop 'lipid' from the title. 'Molecular dynamics' and 'NMR' can then be listed as keywords.

  3. Dear Samuli, I have added the requested simulation details in the SI and updated my affiliation to the new address. The git pull request has been sent. Best, Jesper

  4. All the simulation details have now been added into the manuscript and I believe that it is very close to the submission now.

    Now is the last chance to comment on the manuscript.

    Most of the comments that I have received support using the current title.

    Regarding the journal, the ACS journals are preferred because I realized that University of Helsinki has an agreement to make it open access there. I think that this time we could submit to the Journal of Chemical Theory and Computation ( Let me know if there are any comments on this.

    1. After consulting the journal scope and recent articles, the Journal of Physical Chemistry B seemed more appropriate for the manuscript. The manuscript is now submitted there.


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