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Femtosecond bond breaking and charge dynamics in ultracharged amino acids
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-1482-2182
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0001-7328-0400
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0002-2926-5702
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
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2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 14, article id 144307Article in journal (Refereed) Published
Abstract [en]

Historically, structure determination of nanocrystals, proteins, and macromolecules required the growth of high-quality crystals sufficiently large to diffract X-rays efficiently while withstanding radiation damage. The development of the X-ray free-electron laser has opened the path toward high resolution single particle imaging, and the extreme intensity of the X-rays ensures that enough diffraction statistics are collected before the sample is destroyed by radiation damage. Still, recovery of the structure is a challenge, in part due to the partial fragmentation of the sample during the diffraction event. In this study, we use first-principles based methods to study the impact of radiation induced ionization of six amino acids on the reconstruction process. In particular, we study the fragmentation and charge rearrangement to elucidate the time scales involved and the characteristic fragments occurring.

Place, publisher, year, edition, pages
2019. Vol. 151, no 14, article id 144307
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Atom and Molecular Physics and Optics
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URN: urn:nbn:se:uu:diva-395440DOI: 10.1063/1.5116814ISI: 000500356200030PubMedID: 31615216OAI: oai:DiVA.org:uu-395440DiVA, id: diva2:1362320
Funder
Swedish National Infrastructure for Computing (SNIC), SNIC 2019/8-30Swedish National Infrastructure for Computing (SNIC), SNIC 2018/3-221Swedish Research Council, 637-2013-7303Swedish Research Council, 2013-3940Swedish Foundation for Strategic Research , ICA16-0037Available from: 2019-10-18 Created: 2019-10-18 Last updated: 2020-01-13Bibliographically approved

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Grånäs, OscarTimneanu, NicusorEliah Dawod, IbrahimRagazzon, DavideSouvatzis, PetrosEdvinsson, TomasCaleman, Carl
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