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Item TD-DFT absorption spectrum of (poly)threonine in water: a study combining molecular dynamics and quantum mechanics calculations(2021) Soares, Karinna Mendanha; Prado, Richard Costa; Oliveira, Leonardo Bruno Assis; Oliveira, Guilherme Colherinhas deWe 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.