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Large scale simulation of mucus
Adusumilli, Phanindra Dora
Eckberg, CarlBaljon, Arlette
A basic coarse-grained model of mucus dynamics and structure is proposed and assessed. Mucins are replicated as chains of 20 beads, that each represent a domain with certain characteristics. The attractive ones make the chains attach to each other, and hence a dynamic network is formed. The typical properties of this network are due to the interactions among hydrophobic domains as the model system undergoes sol-gel transition as function of temperature. We developed a MD model to study this transition and the network structure. The force computations are done with the help of FENE and Lennard Jones (LJ) potentials. Three different beads are identified: cysteine rich, polar, and hydrophobic. They interact with LJ interactions with different strengths. The interactions along the chain structure are calculated with the help of FENE potential as are those between cysteine rich domains. The structure of the resulting gel network is studied for a range of temperatures
Master Of Science (M.S.) San Diego State University, 2017
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