Updating atomic charge parameters of aliphatic amino acids: a quest to improve the performance of molecular modeling via sequential molecular dynamics and DFT …
G Colherinhas - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
In this work, we observe the behavior of the dipole moment, atomic charges, solute–solvent
interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the …
interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the …
Update of CHARMM36's atomic charges for aromatic amino acids in water solution simulations and spectroscopy analysis via sequential molecular dynamics and DFT …
G Colherinhas - Journal of Molecular Liquids, 2021 - Elsevier
In this theoretical work we develop simulations of classical molecular dynamics sequentially
combined with quantum calculations to obtain an update of the atomic charges of the …
combined with quantum calculations to obtain an update of the atomic charges of the …
Hydroxylic, sulfur-containing and amidic amino acids in water solution: Atomic charges parameters for computational modeling using molecular dynamics simulation …
LBA Oliveira, WB Cardoso, G Colherinhas - Journal of Molecular Liquids, 2021 - Elsevier
In the present paper, we investigated the polarization effects on different amino acids (AAs)
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …
Fullerene C60 spectroscopy in [BMIM][PF6] ionic liquid: Molecular dynamics study using polarization effects
WB Cardoso, G Colherinhas - Journal of Molecular Structure, 2022 - Elsevier
We employ molecular dynamics (MD) simulations to assess the electrical behavior of the
atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent …
atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent …
GIAO-NMR spectroscopy of the xanthine's structures in water solution using S-MC/QM methodology: An evaluation of the DFT-functionals' efficiency
G Colherinhas, V Ludwig… - Journal of Molecular …, 2022 - Elsevier
In this work, we report results for the structural solute–solvent, electrical and magnetic
properties of xanthine derivatives: caffeine, paraxanthine and theophylline, considering the …
properties of xanthine derivatives: caffeine, paraxanthine and theophylline, considering the …
Tratamento explícito do efeito de solvente nas propriedades de óptica não-linear em derivados de chalconas utilizando a metodologia QM/MM sequencial
MR Barbosa - 2021 - realp.unb.br
Neste trabalho, foi realizado um estudo sobre as propriedades óticas não-lineares estáticas
e dinâmicas (0.04282 UA) de 12 derivados de chalconas, incorporando efeitos de solvente …
e dinâmicas (0.04282 UA) de 12 derivados de chalconas, incorporando efeitos de solvente …