Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00560611" target="_blank" >RIV/61388963:_____/22:00560611 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/22:73613689 RIV/00216208:11320/22:10455636
Result on the web
<a href="https://doi.org/10.1002/chem.202202045" target="_blank" >https://doi.org/10.1002/chem.202202045</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.202202045" target="_blank" >10.1002/chem.202202045</a>
Alternative languages
Result language
angličtina
Original language name
Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
1521-3765
Volume of the periodical
28
Issue of the periodical within the volume
59
Country of publishing house
DE - GERMANY
Number of pages
7
Pages from-to
e202202045
UT code for WoS article
000842806700001
EID of the result in the Scopus database
2-s2.0-85136544840