Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
January 24, 2026Journal of Chemical Information and Modeling

Computational Study of Heme b 595 to Heme d Electron Transfer in E. coli Cytochrome bd -I Oxidase

View Full Paper
Ask AI
Bookmark
Share

Authors

RSRaaif SiddeequeBEBaptiste EtcheverryCCCôme Cattin

Discussion

Loading...

Member takes

Overview

Computational study investigates electron transfer in E. coli cytochrome bd-I, suggesting mechanisms for redox chemistry.

Key Points

  • This study aims to understand the mechanisms of electron transfer between heme b595 and heme d in cytochrome bd-I.
  • 10 μs of molecular dynamics simulations of E. coli cytochrome bd-I in membranes
  • Quantum chemical calculations to estimate thermodynamic parameters
  • Analysis using Marcus theory to assess electron transfer driving forces
  • Projected Orbital Diabatization method for calculating interheme electronic coupling
  • Electron transfer pathway analysis to rationalize findings.
  • Detailed thermodynamic parameters of electron transfer were determined
  • Contributions of hemes, protein scaffold, and lipid bilayer to the reorganization energy were characterized
  • Interheme electronic coupling was successfully calculated, revealing pathways for electron transfer.

Cite This Study

Siddeeque et al. (2026) studied this question.

synapsesocial.com/papers/697462b5244d6b1945963eeahttps://doi.org/10.1021/acs.jcim.5c02194
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Computational study of heme b595 to heme d electron transfer in E. coli cytochrome bd-I oxidase2025
  2. 2Proton transfer in cytochrome bd-I from E. coli involves Asp-105 in CydB2024 · 3 citations
  3. 3The <i>Mycobacterium smegmatis bd</i> -II terminal oxidase employs a carboxylate shift mechanism2026 · 1 citations
  4. 4Electron transfer in a crystalline cytochrome with four hemes2024 · 2 citations
  5. 5Electron transfer dynamics in iron-sulfur proteins: structural and environmental factors controlling efficiency2026