NDLI: Molecular dynamic simulation of Ca2+-ATPase interacting with lipid bilayer membrane

Content Provider	IET Digital Library
Author	Davoudi, Samaneh Iranagh, Sepideh Amjad Yamchi, Mahdi Zaeifi
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.
Starting Page	85
Ending Page	94
Page Count	10
ISSN	17518741
Volume Number	9
e-ISSN	1751875X
Issue Number	Issue 2, Apr (2015)
Alternate Webpage(s)	https://digital-library.theiet.org/content/journals/iet-nbt/9/2
Alternate Webpage(s)	https://digital-library.theiet.org/content/journals/10.1049/iet-nbt.2013.0073
Journal	IET Nanobiotechnology
Publisher Date	2014-08-11
Access Restriction	Open
Rights Holder	© The Institution of Engineering and Technology
Subject Keyword	Area Per Lipid ATPase Biomedical Treatments Biomembranes Biomolecular Dynamics Biomolecular Interactions Biomolecular Structure, Configuration, Conformation, And Active Sites Cancerous Cell Cellular Biophysics Charge Transfer Complexes Coarse Grained Model Conformational Changes Diffusion Coefficient Dipalmitoylphosphatidylcholine Drug Delivery System Drug Delivery Treatments Electron Microscopy Pattern Gromacs Software Lipid BiLayer Lipid Bilayer Membrane Mean Square Deviation Molecular Biophysics Molecular Configurations Molecular Dynamic Simulation Molecular Dynamics Method Molecular Pattern Recognition Molecular Probes Multidrug Resistance Natural And Artificial Biomembranes Order Parameter Partial Density Plasma Membrane Protein Proteins Root Mean Square Fluctuation Thickness X-Ray Diffraction
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology Electronic, Optical and Magnetic Materials Electrical and Electronic Engineering Biotechnology

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