Electron-Transfer Reactions in Proteins: Electronic Coupling in Myoglobin

Abstract

Recent measurements of electron-transfer (ET) rates in Ru(NH3)5 His myoglobin derivatives have shown the need for improved theories for treating the 'path' of long-range ET. We have investigated these systems theoretically using a combined artificial intelligence (AI)-superexchange method. As in our previous articles, this model first employs an AI search technique that yields the important amino acid residues for the mediation of electrons between the donor and the acceptor. A quantum mechanical method is then used to diagonalize the orbitals of the selected protein subset and to calculate the electronic coupling. Encouraging agreement with experimental data is found, no adjustable parameters having been introduced. The results yield the relevant amino acid paths.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1993
Accession Number
ADA269830

Entities

People

  • Prabha Siddarth
  • Rudolph A. Marcus

Organizations

  • California Institute of Technology

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Agreements
  • Amino Acids
  • Artificial Intelligence
  • Atoms
  • Biochemistry
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Couplings
  • Electron Transfer
  • Electrons
  • Elements
  • Experimental Data
  • Measurement
  • Physical Chemistry
  • Systems Biology
  • Transitions

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Organic Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • AI & ML
  • AI & ML - Bayesian Inference
  • Microelectronics
  • Quantum Computing
  • Space