We present a coarse-grained molecular model {of the|from the|in the|on the|with the|of your} surface of human hair, which consists of a lipid monolayer, {in the|within the|inside the} MARTINI framework. {Using|Utilizing|Making use of|Employing|Working with|Applying} molecular dynamics simulations, we {identify|determine|recognize} a lipid grafting distance that yields a monolayer thickness {consistent|constant} with atomistic simulations and experimental measurements of hair surfaces. Coarse-grained models for fully-functionalised, partially {damaged|broken}, and {fully|totally|completely} {damaged|broken} hair surfaces are {created|produced|developed|designed|made} by randomly replacing neutral thioesters with anionic sulfonate groups. This mimics the progressive removal of fatty acids {from the|in the} hair surface by bleaching. We study the structure {of the|from the|in the|on the|with the|of your} lipid monolayer at {different|various|distinct|diverse|unique|distinctive} degrees of {damage|harm} {using|utilizing|making use of|employing|working with|applying} molecular dynamics simulations in vacuum {as well as|in addition to|along with|and also|together with|and} in polar (water) and non-polar (n-hexadecane) solvents. We also {compare|evaluate|examine} the wetting behaviour of water and n-hexadecane {on the|around the} hair surfaces {through|via|by means of|by way of} {contact|get in touch with|make contact with|speak to} angle measurements {conducted|performed|carried out} {using|utilizing|making use of|employing|working with|applying} molecular dynamics simulations and experiments. Our model captures the experimentally-observed transition {of the|from the|in the|on the|with the|of your} hair surface from hydrophobic (and oleophilic) to hydrophilic (and oleophobic) {as the|because the} {level of|degree of|amount of} bleaching {damage|harm} increases. {By using|By utilizing} surfaces with {different|various|distinct|diverse|unique|distinctive} {damage|harm} ratios, we {obtain|acquire|get|receive} {contact|get in touch with|make contact with|speak to} angles {from the|in the} simulations {that are|which are|which can be|which might be|that happen to be} in {good|great|excellent|very good|fantastic|superior} agreement with experiments for {both|each} solvents on virgin and bleached human hairs. In {both|each} the molecular dynamics simulations and {further|additional} experiments {using|utilizing|making use of|employing|working with|applying} biomimetic surfaces, the cosine {of the|from the|in the|on the|with the|of your} water {contact|get in touch with|make contact with|speak to} angle increases linearly {with the|using the|with all the|together with the} sulfonate group surface coverage. We {expect|anticipate|count on} that the proposed systems {will be|will probably be|will likely be|is going to be|might be|are going to be} {useful|helpful|beneficial|valuable} for future molecular dynamics simulations {of the|from the|in the|on the|with the|of your} adsorption and tribological behaviour of hair surfaces. Formula of Fmoc-D-Trp(Boc)-OH 1842337-34-1 manufacturer PMID:24635174
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