HYSCORE and QM/MM Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Influence of Mutations on the Hyperfine Couplings of Remote …

Q Lam, C Van Stappen, Y Lu… - The Journal of Physical …, 2024 - ACS Publications
Secondary coordination sphere (SCS) interactions have been shown to play important roles
in tuning reduction potentials and electron transfer (ET) properties of the Type 1 copper …

Structure-driven development of a biomimetic rare earth artificial metalloprotein

PJ Thompson, DG Boggs, CA Wilson… - Proceedings of the …, 2024 - pnas.org
The 2011 discovery of the first rare earth–dependent enzyme in methylotrophic
Methylobacterium extorquens AM1 prompted intensive research toward understanding the …

Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations

F Fasulo, A Terán, M Pavone… - Journal of Chemical …, 2025 - ACS Publications
This study explores the oxygen-binding mechanism and the potential peroxo-to-bis-μ-oxo
isomerization in hemocyanin (Hc) using a quantum mechanics/molecular mechanics …

Secondary Coordination Effects of Adjacent Metal Center in Metal–Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis

K Ye, Y Han, M Hu, P Hu, MSG Ahlquist… - The Journal of …, 2025 - ACS Publications
Heterogenous single-atom catalysts (SACs) are reminiscent of homogeneous catalysts
because of the similarity of structural motif of active sites, showing the potential of using the …

Theoretical insights into the reduction of Azurin metal site with unnatural amino acid substitutions

Y Wei, P Li - Journal of Inorganic Biochemistry, 2024 - Elsevier
Copper-containing proteins play crucial roles in biological systems. Azurin is a copper-
containing protein which has a Type 1 copper site that facilitates electron transfer in the …

1H HYSCORE Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Influence of Mutations on the Hyperfine Couplings of Cys112 CβH2 Protons

Q Lam, C Van Stappen, Y Lu, SA Dikanov - Applied Magnetic Resonance, 2024 - Springer
In this work, we examined the influence of F114P, F114N, and N47S mutations on the
electronic structure of the T1 copper center in azurin (Az) by studying the hyperfine …

Adjacent Axial Ligand Enables Secondary Coordination Effects in Metal-Nitrogen-Carbon Towards Improved Scaling Relation of Oxygen Electrocatalysis

K Ye, Y Han, M Hu, P Hu, M Ahlquist, G Zhang - 2024 - chemrxiv.org
Heterogenous single-atom catalysts (SACs) are reminescent of homogenous catalysts
because of similarity of structural motif of active sites, opening a window for applying merits …