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

Soares, Karinna Mendanha; Prado, Richard Costa; Oliveira, Leonardo Bruno Assis; Oliveira, Guilherme Colherinhas de

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

Data

2021

Autores

Soares, Karinna Mendanha

Prado, Richard Costa

Oliveira, Leonardo Bruno Assis

Oliveira, Guilherme Colherinhas de

Resumo

We 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.

Palavras-chave

Molecular dynamics, Amino acids, Threonine, Absorption spectrum, TD-DFT

Citação

MENDANHA, 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.