Thermodynamic integration network study of electron transfer: from proteins to aggregates
| Autor: | Thorsten Koslowski, Anna Bauß, Michael Langenmaier, Sehee Na |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Reaction mechanism
Nitrite Reductases 010304 chemical physics Dimer General Physics and Astronomy Thermodynamic integration Molecular Dynamics Simulation Protein aggregation Conductivity 010402 general chemistry 01 natural sciences Electron transport chain 0104 chemical sciences Electron Transport chemistry.chemical_compound Molecular dynamics Electron transfer chemistry Computational chemistry Chemical physics 0103 physical sciences Thermodynamics Physical and Theoretical Chemistry Dimerization |
| Zdroj: | Physical Chemistry Chemical Physics. 19:18938-18947 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c7cp03030d |
| Popis: | We describe electron transfer through the NrfHA nitrite reductase heterodimer using a thermodynamic integration scheme based upon molecular dynamics simulations. From the simulation data, we estimate two of the characteristic energies of electron transfer, the thermodynamic driving forces, ΔG, and the reorganization energies, λ. Using a thermodynamic network analysis, the statistical accuracy of the ΔG values can be enhanced significantly. Although the reaction free energies and activation barriers are hardly affected by protein aggregation, the complete reaction mechanism only emerges from the simulations of the dimer rather than focussing on the individual protein chains: it involves an equienergetic transprotein element of electron storage and conductivity. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|