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

и другие.

The Journal of Physical Chemistry B, Год журнала: 2024, Номер 128(45), С. 11134 - 11143

Опубликована: Ноя. 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.

Язык: Английский

Diagnosis of neuromuscular disorder DOI

Prasann Kumar,

Padmanabh Dwivedi

Elsevier eBooks, Год журнала: 2025, Номер unknown, С. 225 - 240

Опубликована: Янв. 1, 2025

Процитировано

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

Journal of Inorganic Biochemistry, Год журнала: 2025, Номер 266, С. 112854 - 112854

Опубликована: Фев. 11, 2025

Язык: Английский

Процитировано

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

и другие.

The Journal of Physical Chemistry B, Год журнала: 2024, Номер 128(45), С. 11134 - 11143

Опубликована: Ноя. 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.

Язык: Английский

Процитировано

0