The fragmentation of three cyclic dipeptides (c-Glycil-Phenylalanine, c-Tryptophan-Tyrosine and c-Tryptophan-Tryptophan), characterized by an aromatic side chain, has been investigated by synchrotron radiation and photoelectron-photoion coincidence (PEPICO) experiments, assisted by atomistic simulations. The PEPICO experiments show that the charged moiety containing the aromatic side chain is the main fragment in the three samples. The theoretical exploration of the potential energy surfaces has allowed to identify the possible fragmentation paths leading to the formation of these fragments. Then, the analysis of the differences in the electronic density distributions of the neutral molecule and the cation and a molecular dynamics simulation provided an understanding of the preferred localization of the positive charge on the aromatic side chain of the cyclic dipeptide.

Fragmentation and charge transfer in cyclic dipeptides with an aromatic side chain induced by VUV radiation

Carlini, Laura;Casavola, Anna Rita;Chiarinelli, Jacopo;Porcelli, Francesco;Molteni, Elena;Mattioli, Giuseppe;Bolognesi, Paola;Sangalli, Davide;Vismarra, Federico;Wu, Yingxuan;Borrego-Varillas, Rocio;Nisoli, Mauro;Valadan, Mohammadhassan;Avaldi, Lorenzo
2024

Abstract

The fragmentation of three cyclic dipeptides (c-Glycil-Phenylalanine, c-Tryptophan-Tyrosine and c-Tryptophan-Tryptophan), characterized by an aromatic side chain, has been investigated by synchrotron radiation and photoelectron-photoion coincidence (PEPICO) experiments, assisted by atomistic simulations. The PEPICO experiments show that the charged moiety containing the aromatic side chain is the main fragment in the three samples. The theoretical exploration of the potential energy surfaces has allowed to identify the possible fragmentation paths leading to the formation of these fragments. Then, the analysis of the differences in the electronic density distributions of the neutral molecule and the cation and a molecular dynamics simulation provided an understanding of the preferred localization of the positive charge on the aromatic side chain of the cyclic dipeptide.
2024
Istituto di fotonica e nanotecnologie - IFN
Istituto di Struttura della Materia - ISM - Sede Secondaria Montelibretti
Istituto di Scienze Applicate e Sistemi Intelligenti "Eduardo Caianiello" - ISASI - Sede Secondaria Napoli
Istituto Superconduttori, materiali innovativi e dispositivi - SPIN - Sede Secondaria Napoli
charge transfer processes, cyclo dipeptides, gas-phase, molecular dynamics, photoionization and photofragmentation studies
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/504181
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