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 …
Employing molecular dynamics simulations and DFT calculations to elucidate the energetic, structural, and spectroscopic attributes of (poly) valines in water solution
RC Prado, K Mendanha, LBA Oliveira… - Chemical Physics …, 2024 - Elsevier
In this study, we explored how the growth of peptide chains containing valines impacts
nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from …
nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from …
[HTML][HTML] TD-DFT absorption spectrum of (poly) threonine in water: A study combining molecular dynamics and quantum mechanics calculations
K Mendanha, RC Prado, LBA Oliveira… - Chemical Physics …, 2021 - Elsevier
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 …
spectrum of (Thr) n in-water. Results of MD-simulations characterize the solute-solvent …
Modeling, energetic and structural analysis of peptide membranes formed by arginine and phenylalanine (R2F4R2) using fully atomistic molecular dynamics
K Mendanha, LBA Oliveira, G Colherinhas - Journal of Molecular Liquids, 2022 - Elsevier
The use of computational resources for modeling organic nanostructures from peptides has
an incredible potential to elucidate fundamental characteristics that guide molecular …
an incredible potential to elucidate fundamental characteristics that guide molecular …