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Theoretical studies of infrared signatures of proton-bound amino acid dimers with homochiral and heterochiral moieties
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-4515-9691
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 42020 (English)In: Chirality, ISSN 0899-0042, E-ISSN 1520-636X, Vol. 32, no 3, p. 359-369Article in journal (Refereed) Published
Abstract [en]

Proton-bound homochiral and heterochiral dimers, X-H+-X, of five amino acids (X = Ser, Ala, Thr, Phe, and Arg) are investigated theoretically using quantum chemical density functional theory (DFT) calculations and molecular dynamics simulations with the aim to unveil diastereomer-specific mid-infrared (mid-IR) absorption bands in the spectral range of 1000 to 1800 cm(-1). The theoretical calculations performed in this work imply that all systems, except Ala(2)H(+), have distinct mid-IR absorption bands in homochiral and heterochiral configurations, which make them appropriate systems to be studied experimentally with mid-IR spectroscopy. We show that intermolecular interaction with the side chain, in the form of hydrogen bonding or cation-pi interaction, is necessary for chiral effects to be present in the mid-IR spectra of proton-bound dimers of amino acids. We also report new conformers for Ala(2)H(+), Thr(2)H(+), Phe(2)H(+), and Arg(2)H(+), which were not found in earlier studies of these dimers.

Place, publisher, year, edition, pages
2020. Vol. 32, no 3, p. 359-369
Keywords [en]
amino acid dimers, chiral recognition, DFT, gas phase, infrared spectroscopy
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-178818DOI: 10.1002/chir.23165ISI: 000507103400001PubMedID: 31943359OAI: oai:DiVA.org:su-178818DiVA, id: diva2:1393589
Available from: 2020-02-17 Created: 2020-02-17 Last updated: 2020-02-17Bibliographically approved

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