Exploring the possible role of Glu286 in CcO by electrostatic energy computations combined with molecular dynamics.

@article{Woelke2013ExploringTP,
  title={Exploring the possible role of Glu286 in CcO by electrostatic energy computations combined with molecular dynamics.},
  author={Anna Lena Woelke and Gegham Galstyan and Artur Galstyan and Tim Meyer and Joachim Heberle and Ernst-Walter Knapp},
  journal={The journal of physical chemistry. B},
  year={2013},
  volume={117 41},
  pages={12432-41}
}
Cytochrome c oxidase (CcO) is a central enzyme in aerobic life catalyzing the conversion of molecular oxygen to water and utilizing the chemical energy to pump protons and establish an electrochemical gradient. Despite intense research, it is not understood how CcO achieves unidirectional proton transport and avoids short circuiting the proton pump. Within this work, we analyzed the potential role of Glu286 as a proton valve. We performed unconstrained MD simulations of CcO with an explicit… CONTINUE READING
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