Particle Swarm Fitting of Spin Hamiltonians: Magnetic Circular Dichroism of Reduced and NO-Bound Flavodiiron Protein.
Wesley J TransueRae Ana SnyderJonathan D CarantoDonald M KurtzEdward I SolomonPublished in: Inorganic chemistry (2022)
A particle swarm optimization (PSO) algorithm is described for the fitting of ground-state spin Hamiltonian parameters from variable-temperature/variable-field (VTVH) magnetic circular dichroism (MCD) data. This PSO algorithm is employed to define the ground state of two catalytic intermediates from a flavodiiron protein (FDP), a class of enzymes with nitric oxide reductase activity. The bimetallic iron active site of this enzyme proceeds through a biferrous intermediate and a mixed ferrous-{FeNO} 7 intermediate during the catalytic cycle, and the MCD spectra of these intermediates are presented and analyzed. The fits of the spin Hamiltonians are shown to provide important geometric and electronic insight into these species that is compared and contrasted with previous reports.
Keyphrases
- density functional theory
- room temperature
- nitric oxide
- machine learning
- single molecule
- deep learning
- molecularly imprinted
- protein protein
- transition metal
- amino acid
- molecular dynamics
- electronic health record
- binding protein
- big data
- emergency department
- hydrogen peroxide
- crystal structure
- nitric oxide synthase
- ionic liquid
- simultaneous determination