Structure Determination of Zinc and Cadmium Dication Complexes with Intact and Deprotonated Histidyl Glycine and Glycyl Histidine Dipeptides DOI
Samantha K. Walker, Brandon C. Stevenson, Evan Perez

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(45), P. 11134 - 11143

Published: Nov. 1, 2024

Metalated intact and deprotonated histidyl glycine glycyl histidine dipeptides were investigated in the gas phase by using infrared multiple photon dissociation (IRMPD) spectroscopy with light from a free-electron laser (FEL). The M2+(GlyHis), M2+(HisGly), [M(GlyHis-H)]+, [M(HisGly-H)]+, where M = Zn Cd, probed to elucidate how His position along peptide chain ligand charge state might influence structures observed phase. Simulated annealing calculations performed determine energetically low-lying conformers isomers of these structures. Quantum chemical used optimize at B3LYP level theory 6-311+G(d,p) def2-TZVP basis sets for zinc cadmium complexes, respectively. IRMPD calculated linear absorption spectra compared evaluate which are present. Relative energies various species evaluated single-point energy B3LYP, B3LYP-GD3BJ, ωB97XD, MP2(full) levels 6-311+G(2d,2p) def2-TZVPP sets. For all species, both metals mirror each other, those that reproduce experimental spectrum determined be iminol ligands or iminol-like ligands. Additionally, when dipeptides, change is correlated group deprotonated.

Language: Английский

Diagnosis of neuromuscular disorder DOI

Prasann Kumar,

Padmanabh Dwivedi

Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 225 - 240

Published: Jan. 1, 2025

Citations

0
Twenty years in metalloprotein bioinformatics: A short history of a long journey DOI
Claudia Andreini

Journal of Inorganic Biochemistry, Journal Year: 2025, Volume and Issue: 266, P. 112854 - 112854

Published: Feb. 11, 2025

Language: Английский

Citations

0
Structure Determination of Zinc and Cadmium Dication Complexes with Intact and Deprotonated Histidyl Glycine and Glycyl Histidine Dipeptides DOI
Samantha K. Walker, Brandon C. Stevenson, Evan Perez

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(45), P. 11134 - 11143

Published: Nov. 1, 2024

Metalated intact and deprotonated histidyl glycine glycyl histidine dipeptides were investigated in the gas phase by using infrared multiple photon dissociation (IRMPD) spectroscopy with light from a free-electron laser (FEL). The M2+(GlyHis), M2+(HisGly), [M(GlyHis-H)]+, [M(HisGly-H)]+, where M = Zn Cd, probed to elucidate how His position along peptide chain ligand charge state might influence structures observed phase. Simulated annealing calculations performed determine energetically low-lying conformers isomers of these structures. Quantum chemical used optimize at B3LYP level theory 6-311+G(d,p) def2-TZVP basis sets for zinc cadmium complexes, respectively. IRMPD calculated linear absorption spectra compared evaluate which are present. Relative energies various species evaluated single-point energy B3LYP, B3LYP-GD3BJ, ωB97XD, MP2(full) levels 6-311+G(2d,2p) def2-TZVPP sets. For all species, both metals mirror each other, those that reproduce experimental spectrum determined be iminol ligands or iminol-like ligands. Additionally, when dipeptides, change is correlated group deprotonated.

Language: Английский

Citations

0