How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00445329" target="_blank" >RIV/61388963:_____/15:00445329 - isvavai.cz</a>
Result on the web
<a href="http://pubs.rsc.org/en/content/articlepdf/2015/cp/c4cp04876h" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2015/cp/c4cp04876h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp04876h" target="_blank" >10.1039/c4cp04876h</a>

Result language
angličtina
Original language name
How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity
Original language description
The metal-ion selectivity in biomolecules represents one of the most important phenomena in bioinorganic chemistry. The open question to what extent is the selectivity in the complex bioinorganic structures such as metallopeptides determined by the first-shell ligands of the metal ion is answered herein using six model peptides complexed with the set of divalent metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) and their various first-shell representations. By calculating the differences among the free energies of complexation of metal ions in these peptides and their model (truncated) systems it is quantitatively shown that the definition of the first shell is paramount to this discussion and revolves around the chemical nature of the binding site. Despite the vast conceivable diversity of peptidic structures, that suggest certain fluidity of this definition, major contributing factors are identified and assessed based on their importance for capturing metal-ion selectiv
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA14-31419S" target="_blank" >GA14-31419S: Computational Design of Minimalistic Metallopeptides: ‘En Route’ to Disentangling the Catalytic Power of Metalloproteins</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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