A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase
A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase
The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) dipeptides are investigated with a joint experimental and theoretical approach. Experimentally, valence photoelectron spectra in the gas phase are measured using VUV radiation. Theoretically, we first obtain low-energy conformers through an automated conformer-rotamer ensemble sampling scheme based on tight-binding simulations. Then, different first principles computational schemes are considered to simulate the spectra: Hartree-Fock (HF), density functional theory (DFT) within the B3LYP approximation, the quasi--particle GW correction, and the quantum-chemistry CCSD method. Theory allows to assign the main features of the spectra. A discussion on the role of electronic correlation is provided, by comparing computationally cheaper DFT scheme (and GW) results with the accurate CCSD method.
Paola Bolognesi、Robert Richter、Rocio Borrego Varillas、Mauro Nisoli、Paola Alippi、Lorenzo Avaldi、Mohammadhassan Valadan、Giuseppe Mattioli、Manjot Singh、Yingxuan Wu、Laura Carlini、Davide Sangalli、Federico Vismarra、Elena Molteni、Carlo Altucci
Istituto di Struttura della Materia-CNRSincrotrone Trieste, Area Science Park, Basovizza, Trieste, ItalyCNR-Istituto di Fotonica e Nanotecnologie, Milano, ItalyDipartimento di Fisica, Politecnico di Milano, Milano, ItalyIstituto di Struttura della Materia-CNRIstituto di Struttura della Materia-CNRDipartimento di Scienze Biomediche Avanzate, Universit¨¤ degli Studi di Napoli Federico II, Napoli, ItalyIstituto di Struttura della Materia-CNRDipartimento di Scienze Biomediche Avanzate, Universit¨¤ degli Studi di Napoli Federico II, Napoli, ItalyDipartimento di Fisica, Politecnico di Milano, Milano, ItalyIstituto di Struttura della Materia-CNRIstituto di Struttura della Materia-CNRDipartimento di Fisica, Politecnico di Milano, Milano, ItalyIstituto di Struttura della Materia-CNRDipartimento di Scienze Biomediche Avanzate, Universit¨¤ degli Studi di Napoli Federico II, Napoli, Italy
生物物理学生物化学
Paola Bolognesi,Robert Richter,Rocio Borrego Varillas,Mauro Nisoli,Paola Alippi,Lorenzo Avaldi,Mohammadhassan Valadan,Giuseppe Mattioli,Manjot Singh,Yingxuan Wu,Laura Carlini,Davide Sangalli,Federico Vismarra,Elena Molteni,Carlo Altucci.A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase[EB/OL].(2021-11-10)[2025-07-09].https://arxiv.org/abs/2111.05797.点此复制
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