Tryptophan to Tryptophan Hole Hopping in an Azurin Construct.

ABSTRACT: Electron transfer (ET) between neutral and cationic tryptophan residues in the azurin construct [Re^I(H126)(CO)₃(dmp)](W124)(W122)Cu^I (dmp = 4,7-Me₂-1,10-phenanthroline) was investigated by Born-Oppenheimer quantum-mechanics/molecular mechanics/molecular dynamics (QM/MM/MD) simulations. We focused on W124^•+ ← W122 ET, which is the middle step of the photochemical hole-hopping process *Re^II(CO)₃(dmp^•-) ← W124 ← W122 ← Cu^I, where sequential hopping amounts to nearly 10,000-fold acceleration over single-step tunneling (ACS Cent. Sci. 2019, 5, 192-200). In accordance with experiments, UKS-DFT QM/MM/MD simulations identified forward and reverse steps of W124^•+ ↔ W122

SUBMITTER: Melcak M 

PROVIDER: S-EPMC10788906 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature