Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00367523" target="_blank" >RIV/61388963:_____/11:00367523 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp205442p" target="_blank" >http://dx.doi.org/10.1021/jp205442p</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp205442p" target="_blank" >10.1021/jp205442p</a>
Alternative languages
Result language
angličtina
Original language name
Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
Original language description
The performance of the /ab initio/ and DFT electronic structure methods available and recent solvation models in calculations of the energetics associated with metal ion complexation was critically evaluated. An attempt has been made to theoretically calculate the stability constants of the bioinorganic systems.
Czech name
—
Czech description
—
Classification
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
—
Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
—
Volume of the periodical
115
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
11394-11402
UT code for WoS article
000295700600031
EID of the result in the Scopus database
—