• Corpus ID: 250311373

Mathematical Model for Chemical Reactions in Electrolyte Applied to Cytochrome $c$ Oxidase: an Electro-osmotic Approach

@inproceedings{X2022MathematicalMF,
  title={Mathematical Model for Chemical Reactions in Electrolyte Applied to Cytochrome \$c\$ Oxidase: an Electro-osmotic Approach},
  author={Shixin X{\'u} and Robert S. Eisenberg and Zilong Song and Huaxiong Huang},
  year={2022}
}

• Shixin Xú, R. Eisenberg, +1 author Huaxiong Huang
• Published 2 July 2022
• Chemistry

A mathematical model for chemical reactions in electrolytes is developed using an Energy variational method consistent with classical thermodynamics. Electrostatics and chemical reactions are included in properly defined energetic and dissipative functionals. The energy variation method is generalized to deal with open systems with inputs of charge, mass, and energy. The open systems can transform input energy of one type into output energy of another type. The generalized method is used to analyze the conversion of electrical current into proton flow by cytochrome c oxidase, an important enzyme in mitochondria that helps generate the ’energetic currency of life’ ATP. The structure of the oxidase guides flows of current and mass that interact according to the energetic and dissipative functionals of the generalized theory. Kirchhoff’s current law provides important coupling when the enzyme is in its natural setting in the mitochondrial membrane. The natural function of the enzyme is the result. Electron flows are converted into proton flows and gradients. combines Kirchhoff’s law for total current with a quite general description of chemical reactions with a general description of ion and water flow, using the EnVarA (energy variational) approach in the tradition of the theory of complex fluids. We use this electro-osmotic framework to analyze a coarse grained description of cytochrome c oxidase in the tradition of ‘master equations’. Our model is built on the carefully constructed and well analyzed models of many others, but here we analyze the master equations using currents defined as in Kirchhoff’s law for total current.