| SOLIMAN, Namat Ali, Petr KULHÁNEK a Jaroslav KOČA. Influence of stereochemistry on proton transfer in protonated tripeptide models. Journal of Molecular Modeling. New York: Springer, 2012, roč. 18, č. 3, s. 871-879. ISSN 1610-2940. Dostupné z: https://dx.doi.org/10.1007/s00894-011-1116-2. |
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@article{983376,
author = {Soliman, Namat Ali and Kulhánek, Petr and Koča, Jaroslav},
article_location = {New York},
article_number = {3},
doi = {http://dx.doi.org/10.1007/s00894-011-1116-2},
keywords = {Conformational rearrangement; Density functional theory; Protonated peptides; Proton transfer},
language = {eng},
issn = {1610-2940},
journal = {Journal of Molecular Modeling},
title = {Influence of stereochemistry on proton transfer in protonated tripeptide models},
url = {http://link.springer.com/article/10.1007%2Fs00894-011-1116-2},
volume = {18},
year = {2012}
}
TY - JOUR
ID - 983376
AU - Soliman, Namat Ali - Kulhánek, Petr - Koča, Jaroslav
PY - 2012
TI - Influence of stereochemistry on proton transfer in protonated tripeptide models
JF - Journal of Molecular Modeling
VL - 18
IS - 3
SP - 871-879
EP - 871-879
PB - Springer
SN - 16102940
KW - Conformational rearrangement
KW - Density functional theory
KW - Protonated peptides
KW - Proton transfer
UR - http://link.springer.com/article/10.1007%2Fs00894-011-1116-2
L2 - http://link.springer.com/article/10.1007%2Fs00894-011-1116-2
N2 - 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 path involving 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.
ER -
SOLIMAN, Namat Ali, Petr KULHÁNEK a Jaroslav KOČA. Influence of stereochemistry on proton transfer in protonated tripeptide models. \textit{Journal of Molecular Modeling}. New York: Springer, 2012, roč.~18, č.~3, s.~871-879. ISSN~1610-2940. Dostupné z: https://dx.doi.org/10.1007/s00894-011-1116-2.
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