Jetmir Haxhija
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Molecular Dynamics simulations of respiratory
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Abstract
A very important example of transport across membranes is given by the respiratory chains. The first enzyme, NADH:Ubiquinone oxidoredoctase or complex I, catalyzes the transfer of electrons from NADH to the electron acceptor Ubiquinone and translocates protons across the inner mitochondrial membrane. Especially the latter mechanism emains unkown.
Computer simulations are, besides methods like x-ray crystallography, electron microscopy or fluorescence labeling, an important tool to investigate the unknown catalytic mechanism. We will use the approach „divide an conquer“ to explore the membrane-bound part of complex I because of its sheer size. The subunits will then be explored seperately by molecular dynamics in order to understand the mechanism of proton translocation.
Methods
Computer simulations of proteins
