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Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity
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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, ORCIDArticle 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 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2023 Electronic address https://doi.org/10.1002/chem.202202045
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