Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Martini coarse-grained model of the calcein fluorescent dye   Calcein leakage assays are a standard experimental set-up for probing the
extent of damage induced by external agents on synthetic lipid vesicles. The
fluorescence signal associated with calcein release from liposomes is the
signature of vesicle disruption, transient pore formation or vesicle fusion.
This type of assay is widely used to test the membrane disruptive effect of
biological macromolecules, such as proteins, antimicrobial peptides and RNA and
is also used on synthetic nanoparticles with a polymer, metal or oxide core.
Little is known about the effect that calcein and other fluorescent dyes may
have on the properties of lipid bilayers, potentially altering their structure
and permeability. Here we develop a coarse-grained model of calcein that is
compatible with the Martini force field for lipids. We validate the model by
comparing its dimerization free energy, aggregation behavior at different
concentrations and interaction with a
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membrane to those
obtained at atomistic resolution. Our coarse-grained description of calcein
makes it suitable for the simulation of large calcein-filled liposomes and of
their interactions with external agents, allowing for a direct comparison
between simulations and experimental liposome leakage assays.

18
The categories of this paper are: econ
35
The categories of this paper are: mtrl-th
0
The categories of this paper are: hep-ph
34
The categories of this paper are: chem-ph
2
The categories of this paper are: math
25
The categories of this paper are: patt-sol
33
The categories of this paper are: plasm-ph
37
The categories of this paper are: supr-con
30
The categories of this paper are: q-alg
31
The categories of this paper are: ao-sci
22
The categories of this paper are: chao-dyn
12
The categories of this paper are: nucl-th
13
The categories of this paper are: quant-ph
14
The categories of this paper are: math-ph
20
The categories of this paper are: acc-phys
5
The categories of this paper are: gr-qc