Influence of stereochemistry on proton transfer in protonated tripeptide models
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00060043" target="_blank" >RIV/00216224:14740/12:00060043 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs00894-011-1116-2" target="_blank" >http://link.springer.com/article/10.1007%2Fs00894-011-1116-2</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-011-1116-2" target="_blank" >10.1007/s00894-011-1116-2</a>
Alternative languages
Result language
angličtina
Original language name
Influence of stereochemistry on proton transfer in protonated tripeptide models
Original language description
Vectorial proton transfer among carbonyl oxygen atoms was studied in two models of tripeptide via quantum chemical calculations using the hybrid B3LYP functional and the 6-31++G** basis set. Two principal proton transfer pathways were found: a first pathinvolving isomerization of the proton around the double bond of the carbonyl group, and a second based on the large conformational flexibility of the tripeptide model where all carbonyl oxygen atoms cooperate. The latter pathway has a rate-determining step energy barrier that is only around half of that for the first pathway. As conformational flexibility plays a crucial role in second pathway, the effect of attaching methyl groups to the alpha carbon atoms was studied. The results obtained are presented for all four possible stereochemical configurations.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC06030" target="_blank" >LC06030: Biomolecular centre</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
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 Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
871-879
UT code for WoS article
000303539500005
EID of the result in the Scopus database
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