Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00584482" target="_blank" >RIV/61388963:_____/24:00584482 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/5.0192024" target="_blank" >https://doi.org/10.1063/5.0192024</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0192024" target="_blank" >10.1063/5.0192024</a>

Result language
angličtina
Original language name
Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods
Original language description
Hydration and, in particular, the coordination number of a metal ion is of paramount importance as it defines many of its (bio)physicochemical properties. It is not only essential for understanding its behavior in aqueous solutions but also determines the metal ion reference state and its binding energy to (bio)molecules. In this paper, for divalent metal cations Ca2+, Cd2+, Cu2+, Fe2+, Hg2+, Mg2+, Ni2+, Pb2+, and Zn2+, we compare two approaches for predicting hydration numbers: (1) a mixed explicit/continuum DFT-D3//COSMO-RS solvation model and (2) density functional theory based abinitio molecular dynamics. The former approach is employed to calculate the Gibbs free energy change for the sequential hydration reactions, starting from [M(H2O)2]2+ aqua complexes to [M(H2O)9]2+, allowing explicit water molecules to bind in the first or second coordination sphere and determining the most stable [M(H2O)n]2+ structure. In the latter approach, the hydration number is obtained by integrating the ion-water radial distribution function. With a couple of exceptions, the metal ion hydration numbers predicted by the two approaches are in mutual agreement, as well as in agreement with the experimental data.
Czech name
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Czech description
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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

Project
<a href="/en/project/GA23-05940S" target="_blank" >GA23-05940S: Catalytic Metallopeptides: Bridging the Gap Between Small Molecule Catalysts and Metalloenzymes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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