2003
A Novel Mechanism of Proton Transfer in Protonated Peptides
KULHÁNEK, Petr; Edward W. SCHLAG and Jaroslav KOČABasic information
Original name
A Novel Mechanism of Proton Transfer in Protonated Peptides
Authors
KULHÁNEK, Petr (203 Czech Republic); Edward W. SCHLAG (276 Germany) and Jaroslav KOČA (203 Czech Republic, guarantor)
Edition
Journal of the American Chemical Society, Washington, DC., USA, American Chemical Society, 2003, 0002-7863
Other information
Language
English
Type of outcome
Article in a journal
Field of Study
10403 Physical chemistry
Country of publisher
United States of America
Confidentiality degree
is not subject to a state or trade secret
References:
Impact factor
Impact factor: 6.516
RIV identification code
RIV/00216224:14310/03:00009226
Organization unit
Faculty of Science
UT WoS
000186424800028
Keywords in English
proton transfer; proton exchange; proton interaction; DFT
Changed: 13/12/2003 11:36, prof. RNDr. Jaroslav Koča, DrSc.
Abstract
In the original language
The study presents quantum-chemical calculations on proton transfer in protonated N-acetylglycyl-N1-methylglycinamide (AGA) as a short oligopeptide model. All calculations employ the B3LYP functional and the 6-31++G** basis set. Two different mechanisms of proton transfer are discussed. The rate-determining step of the first mechanism exhibits an energy barrier of about 17.7 kcal/mol, and it is represented by an isomerization of the proton around the double bond of the carbonyl group. The second mechanism is based on the large conformational flexibility of AGA, where all carbonyl oxygens cooperate. The rate-determining step of this mechanism exhibits an energy barrier of only 8.3 kcal/mol.
Links
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