title: Molecular dynamic simulation of Ca2+-ATPase interacting with lipid bilayer membrane.
abstract: 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 in a simulated bilayer membrane of dipalmitoylphosphatidylcholine. The conformational changes were investigated by evaluating the root mean square deviation, root mean square fluctuation, order parameter, diffusion coefficients, partial density, thickness and area per lipid.
authors.affiliation: Chemical Engineering Department, Amirkabir University of Technology, Tehran, Iran.
authors.forename: Samaneh
authors.initials: S
authors.lastname: Davoudi
authors.affiliation: Department of Chemistry, Amirkabir University of Technology, Tehran, Iran. amjad_i_s@aut.ac.ir.
authors.forename: Sepideh
authors.initials: S
authors.lastname: Amjad-Iranagh
authors.affiliation: Department of Chemistry, University of Saskatchewan, Saskatoon, Canada.
authors.forename: Mahdi Zaeifi
authors.initials: MZ
authors.lastname: Yamchi
mesh_terms: D000252:Calcium-Transporting ATPases / Q000737:chemistry* / Q000378:metabolism*; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism*; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers; D000252:Calcium-Transporting ATPases