SOLIMAN, Namat Ali, Petr KULHÁNEK and Jaroslav KOČA. Influence of stereochemistry on proton transfer in protonated tripeptide models. Journal of Molecular Modeling. New York: Springer, 2012, vol. 18, No 3, p. 871-879. ISSN 1610-2940. Available from: 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 and Jaroslav KOČA. Influence of stereochemistry on proton transfer in protonated tripeptide models. \textit{Journal of Molecular Modeling}. New York: Springer, 2012, vol.~18, No~3, p.~871-879. ISSN~1610-2940. Available from: https://dx.doi.org/10.1007/s00894-011-1116-2.
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