Title for the NMRlipids IVb article

[ohsOllila]

We need to figure out a good title for the article. Current title is only the working title. Suggestions are welcomed here.

[markussmiettinen]

Protein–lipid interactions are not regulated by conformational restrictions of the phosphatidylcholine, -ethanolamine, -serine, and -glycerol headgroups

[ivan-gushchin-mipt]

I haven't participated in the earlier discussions, so my suggestion may be off. Overall, the work is similar to the previous one, so why not "Headgroup structure and cation binding in phosphoethanolamine and phosphoglycerol lipid bilayers in simulations and experiments: critical comparison"? Some words can be omitted, for example if the comparison is not critical. Or, the words can be shuffled. I guess there is not much that can be added or removed from the title.

Other similar ideas:

• Headgroup structure and cation binding in phosphoethanolamine and phosphoglycerol lipid bilayers in simulations and experiments: comparison with other lipid types - too long?
• Phospholipid headgroup structure and cation binding in simulations and experiments: critical comparison
• Headgroup structure and cation binding in PC, PE, PG and PS lipid bilayers in simulations and experiments: critical comparison - usually, the editors are not happy with abbreviations in the titles

[ivan-gushchin-mipt]

I really should've read the manuscript before suggesting the title. Having done that, I may also suggest:

• Conformational plasticity of phospholipid headgroups in simulations and experiment(s)
• Flexibility of phospholipid headgroups in simulations and experiment(s)
• Phospholipid headgroups in simulations and experiments: conformational plasticity and cation binding

[ohsOllila]

I like this one: "Conformational plasticity of phospholipid headgroups in simulations and experiments"

[markussmiettinen]

I like the concept conformational plasticity! But I think simulations and experiments does not add much to the title. Thus I propose:

• Conformational plasticity of phospholipid headgroups
  (Simpler, shorter, more general.)
• Conformational plasticity of phospholipid headgroups revealed by combining molecular dynamics simulations and solid-state NMR experiments
  (Highlights our unique method.)

[tfmFerreira]

I agree with Markus that "simulations and experiments" is a bit too vague. I would suggest "Conformational plasticity of lipid headgroups in cellular membranes and protein-lipid complexes" but I also like the second option from Markus "Conformational plasticity of phospholipid headgroups revealed by combining molecular dynamics simulations and solid-state NMR experiments"

[ohsOllila]

This is my favorite: "Conformational plasticity of lipid headgroups in cellular membranes and protein-lipid complexes"

[ivan-gushchin-mipt]

I agree with Markus and everybody, it is better to add details. All proposed variants look great to me.

[ohsOllila]

After comments from the editors, the title of the manuscript is now "Inverse conformational selection in lipid-protein binding". I will close this issue.