normal Building positively charged surface

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2 years 2 weeks ago #9347 by Junb
Dear all,

I am interested in building a positively charged monolayer surface to mimic the surface coating. Then have protein (with negatively charged residues) to interact and to attach to this positively charged surface.

So I wonder how people usually build surface like this, and what bead type should be selected? Any suggested previous paper or work will be greatly appreciated. Thanks in advance.

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2 years 2 weeks ago #9348 by riccardo
Replied by riccardo on topic Building positively charged surface
Do you mean a lipid monolayer or just a charged surface (like functionalized graphite, etc)?

For the latter case, we give some insights on which surfaces have been modelled with Martini in this paper: onlinelibrary.wiley.com/doi/epdf/10.1002/adma.202008635 (Section "2.4. Surfaces"). The section includes also some strategies to parametrize surfaces.

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2 years 2 weeks ago #9349 by xavier
Replied by xavier on topic Building positively charged surface
Hi,

Sounds a very ambitious project. :))

At this point there is little we can hep you with. We can provide technicalities to bring solutions to actual problems. You seem to describe a project which does not include the manner you are planning to do.
At this poor I would assume that you need to determine the manner you want to describe the positively charged surface you mention. It is not clear at this point.
Typical questions: what are the charges? Where are they located? Are they mobile? Are they accessible or deeply imbedded in the surface?

You need to put some work down to establish more clearly what you wish to model.
Good luck.

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2 years 1 week ago #9352 by Junb
Replied by Junb on topic Building positively charged surface
Hi Riccardo,

Thanks so much for your kind reply with such helpful information. I apologize for my unclear questions and confusion.

I want to model the interaction between protein, such as monoclonal antibody and charged surface, such as polystyrene with quaternary ammonium cations surface layer. The article you referred is very helpful and I found polystyrene sulfonate (negatively charged). However, I need to model positively charged quaternary ammonium cations.

I do not see the existing model and force field, which means I have to start from atomistic model, validate it and then parametrize it to CG scale? Please advise. Many thanks.

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