PROJECT TITLE :
Molecular dynamic simulation of Ca2+-ATPase interacting with lipid bilayer membrane
In biomedical and drug delivery treatments, protein Ca2+-ATPase in the lipid bilayer (plasma) membrane plays a key role by reducing multidrug resistance of the cancerous cells. The lipid bilayer membrane and the protein Ca2+-ATPase were simulated by utilising the Gromacs software and by applying the all-atom/united atom and coarse-grained models. The initial structure of Ca2+-ATPase was derived from X-ray diffraction and electron microscopy patterns and was placed during a simulated bilayer membrane of dipalmitoylphosphatidylcholine. The conformational changes were investigated by evaluating the basis mean sq. deviation, root mean sq. fluctuation, order parameter, diffusion coefficients, partial density, thickness and space per lipid.
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