Electron scattering from molecules and molecular aggregates of biological relevance

Gorfinkiel, Jimena D.; Ptasińska, Sylwia

doi:10.1088/1361-6455/aa8572

Cited by 96 publications

(70 citation statements)

References 272 publications

(434 reference statements)

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“…cisplatin) have also been studied. 3 However, the scattering community has paid significantly less attention to other types of biomolecules.…”

Section: Introductionmentioning

confidence: 99%

Resonances in low-energy electron scattering from para-benzoquinone

Loupas

Gorfinkiel

2017

Phys. Chem. Chem. Phys.

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We present detailed ab initio scattering calculations for electron collisions with parabenzoquinone. The R-Matrix method has been used to study elastic and electronically inelastic scattering. We have identified 26 resonances of Feshbach, core-excited shape and mixed character between 0 and 8 eV. Agreement of our resonance spectrum with existing literature is discussed, in particular that of the low-lying resonances that participate in the photodetachment process. Integral elastic and total inelastic cross sections are also presented.

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“…cisplatin) have also been studied. 3 However, the scattering community has paid significantly less attention to other types of biomolecules.…”

Section: Introductionmentioning

confidence: 99%

Resonances in low-energy electron scattering from para-benzoquinone

Loupas

Gorfinkiel

2017

Phys. Chem. Chem. Phys.

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“…Significant effort was placed into the study of electron scattering form DNA components, particularly nucleobases both experimentally (the focus being on studying DEA by mass spectroscopy) and, later on, computationally (where a lot of emphasis has been placed on the investigation of the temporary negative ions, or resonances, that lead to DEA). The work has more recently been extended to other types of biomolecules, in particular aminoacids 3 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Sieradzka

Gorfinkiel

2017

The Journal of Chemical Physics

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We present R-matrix calculations for electron scattering from microhydrated pyridine. We studied the pyridine-HO cluster at static-exchange (SE), SE + polarization, and close-coupling levels, and pyridine-(HO) n = 2, 3, and 5 at SE level only in order to investigate the effect of hydrogen bonding on the resonances of pyridine. We analyse the results in terms of direct and indirect effects. We observe that the total (direct plus indirect) effect of microhydration leads to the stabilization of all resonances studied, both shape and core-excited. The size of the shift is different for different resonances and seems to be linked to the dipole moment of the cluster.

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“…LEE-induced damage to DNA was first experimentally demonstrated by Sanche and his co-workers who showed that LEE irradiation resulted in single-and double-strand breaks in DNA [3]. Since then, many experimental and theoretical works [1,[4][5][6][7][8] have been devoted to the LEE-induced fragmentation of biomolecules to obtain a comprehensive picture of the damage mechanism. It has been shown that shape (Fig.…”

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confidence: 99%

Dipole-Supported Electronic Resonances Mediate Electron-Induced Amide Bond Cleavage

Ryszka

Dawley

et al. 2019

Phys. Rev. Lett.

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Dissociative electron attachment (DEA) plays a key role in radiation damage of biomolecules under high-energy radiation conditions. The initial step in DEA is often rationalized in terms of resonant electron capture into one of the metastable valence states of a molecule followed by its fragmentation. Our combined theoretical and experimental investigations indicate that the manifold of states responsible for electron capture in the DEA process can be dominated by core-excited (shake-up) dipole-supported resonances. Specifically, we present the results of experimental and computational studies of the gas-phase DEA to three prototypical peptide molecules, formamide, N-methylformamide (NMF), and N,N-dimethylformamide (DMF). In contrast to the case of electron capture by positively charged peptides in which amide bond rupture is rare compared to N-Cα bond cleavage, fragmentation of the amide bond was observed in each of these three molecules. The ion yield curves for ions resulting from this amide bond cleavage, such as NH 2 ⎯ for formamide, NHCH 3 ⎯ for NMF, and N(CH 3 ) 2 ⎯ for DMF, showed a double-peak structure in the region between 5 to 8 eV. The peaks are assigned to Feshbach resonances including core-excited dipole-supported resonances populated upon electron attachment based on the highlevel electronic structure calculations. Moreover, the lower energy peak is attributed to formation of the coreexcited resonance that correlates with the triplet state of the neutral molecule. The latter process highlights the role of spin-forbidden transitions promoted by electron impact in the DEA process.

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Electron scattering from molecules and molecular aggregates of biological relevance

Cited by 96 publications

References 272 publications

Resonances in low-energy electron scattering from para-benzoquinone

Resonances in low-energy electron scattering from para-benzoquinone

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Dipole-Supported Electronic Resonances Mediate Electron-Induced Amide Bond Cleavage

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