TD-DFT absorption spectrum of (poly)threonine in water: a study combining molecular dynamics and quantum mechanics calculations

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dc.creatorSoares, Karinna Mendanha
dc.creatorPrado, Richard Costa
dc.creatorOliveira, Leonardo Bruno Assis
dc.creatorOliveira, Guilherme Colherinhas de
dc.date.accessioned2024-01-15T13:21:36Z
dc.date.available2024-01-15T13:21:36Z
dc.date.issued2021
dc.description.abstractWe develop a study using Molecular Dynamics and DFT to investigate the absorption spectrum of (Thr)n in-water. Results of MD-simulations characterize the solute-solvent interaction and indicate that Coulomb energy shown an increase of 61.41% between n = 1 and 6. Results confirm changes in the number of Hydrogen Bonds (per n) between solute-solvent, it is possible to observe values between 10.06 and 4.90 for n = 1 and 6. For absorption spectrum, our results demonstrate a difference of 60 nm between the maximum absorption obtained for the structures with n = 1 and 6.
dc.identifier.citationMENDANHA, Karinna et al. TD-DFT absorption spectrum of (poly)threonine in water: a study combining molecular dynamics and quantum mechanics calculations. Chemical Physics Letters, Amsterdam, v. 779, e138876, 2021. DOI: 10.1016/j.cplett.2021.138876. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261421005595. Acesso em: 15 set. 2023.
dc.identifier.doi10.1016/j.cplett.2021.138876
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261421005595
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectMolecular dynamics
dc.subjectAmino acids
dc.subjectThreonine
dc.subjectAbsorption spectrum
dc.subjectTD-DFT
dc.titleTD-DFT absorption spectrum of (poly)threonine in water: a study combining molecular dynamics and quantum mechanics calculations
dc.typeArtigo

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