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Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity

SYSNO ASEP	0560611
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity
Author(s)	Hudecová, Jana (UOCHB-X)_{RID, ORCID} Kapitán, J. (CZ) Dračínský, Martin (UOCHB-X)_{RID, ORCID} Michal, P. (CZ) Profant, V. (CZ) Bouř, Petr (UOCHB-X)_{RID, ORCID}
Article number	e202202045
Source Title	Chemistry - A European Journal. - : Wiley - ISSN 0947-6539 Roč. 28, č. 59 (2022)
Number of pages	7 s.
Language	eng - English
Country	DE - Germany
Keywords	density functional calculations ; histidine ; metal complexes ; molecular dynamics ; Raman optical activity ; Raman spectroscopy
OECD category	Physical chemistry
R&D Projects	GA22-04669S GA ČR - Czech Science Foundation (CSF)
	GA22-15374S GA ČR - Czech Science Foundation (CSF)
	EF16_019/0000729 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Research Infrastructure	e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
Method of publishing	Limited access
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000842806700001
EID SCOPUS	85136544840
DOI	10.1002/chem.202202045
Annotation	The histidine residue has an exceptional affinity for metals, but solution structure of its complexes are difficult to study. For zinc and nickel complexes, Raman and Raman optical activity (ROA) spectroscopy methods to investigate the link between spectral shapes and the geometry were used. The spectra were recorded and interpreted on the basis of ionic equilibria, molecular dynamics, ab initio molecular dynamics, and density functional theory. For zwitterionic histidine the dominant tautomer was determined by the decomposition of experimental spectra into calculated subspectra. An octahedral structure was found to prevail for the ZnHis(2) complex in solution, in contrast to a tetrahedral arrangement in the crystal phase. The solution geometry of NiHis(2) is more similar to the octahedral structure found by X-ray. The Raman and ROA structural determinations of metal complexes are dependent on extensive computations, but reveal unique information about the studied systems.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2023
Electronic address	https://doi.org/10.1002/chem.202202045

Number of the records: 1