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Proton Mobility and Main Fragmentation Pathways of Protonated Lysylglycine by István Pál Csonka; Béla Paizs; György Lendvay; Sándor Suhai is a Chemistry article available to read on EtoBox.

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## Abstract Theoretical model calculations were performed to validate the ‘mobile proton’ model for protonated lysylglycine (KG). Detailed scans carried out at various quantum chemical levels of the potential energy surface (PES) of protonated KG resulted in a large number of minima belonging to various protonation sites and conformers. Transition structures corresponding to proton transfer reactions between different protonation sites were determined, to obtain some energetic and structural insight into the atomic details of these processes. The rate coefficients of the proton transfer reactions between the isomers were calculated using the Rice‐Ramsperger‐Kassel‐Marcus (RRKM) method in order to obtain a quantitative measure of the time‐scale of these processes. Our results clearly indicate that the added proton is less mobile for protonated KG than for peptides lacking a basic amino acid residue. However, the energy needed to reach the energetically less favorable but–from the point of view of backbone fragmentation–critical amide nitrogen protonation sites is available in tandem mass spectrometers operated under low‐energy collision conditions. Using the results of our scan of t

Who reads Proton Mobility and Main Fragmentation Pathways of Protonated Lysylglycine?

Author

István Pál Csonka; Béla Paizs; György Lendvay; Sándor Suhai

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0951-4198)

Published

2001

Language

EN

Field

Chemistry (Physical Sciences)