Efeito de solvatação explícita nas propriedades eletrônicas de peptóides fluorescentes via metodologia QM/MM sequencial
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Data
2023-02-23
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Universidade Federal de Goiás
Resumo
In this work, we investigated the photophysical properties of four recently synthesized peptoids
employing Quantum Chemistry calculations. The environment in which the solute is inserted
can directly influence its properties, as the interactions of the solute with other molecules
directly affect the geometric and electronic structure of the entire system. Therefore, in this
work we use explicit solvation methods, in which each solvent molecule is explicitly treated and
the total contribution of solvent molecules is included in the system, thus providing a better
approximation between theoretical and experimental values. We studied the effect of explicit
solvent treatment on the electronic properties of fluorescent peptoids, solvated in five different
solvents, through computer simulations using a hybrid methodology (QM/MM). Sequentially to
the Monte Carlo calculations (ASEC via DICE program) ab initio quantum calculations were
performed in which we used several exchange-correlation functionals in order to identify which
is the most suitable for the studied peptoids and analogous systems. The results obtained via
theoretical calculations were compared with the experimental results published by Wender et
al. (2016). With that, we developed a computational protocol comparable to the experimental
values.
Descrição
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Peptóides , Química quântica , DFT , Solvente , Propriedades fotofísicas , ASEC , Peptoids , Quantum chemistry , DFT , Solvent , Photophysical properties , ASEC
Citação
SOUZA, S. H. F. Efeito de solvatação explícita nas propriedades eletrônicas de peptóides fluorescentes via metodologia QM/MM sequencial. 2023. 68 f. Dissertação (Mestrado em Química) - Universidade Federal de Goiás, Goiânia, 2023.