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 …

Here we present calculations of electrical, energetic and magnetic properties of the amino
acids arginine, aspartic acid, glutamic acid, histidine and lysine in water solution. The …

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 …

In the present paper, we investigated the polarization effects on different amino acids (AAs)
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …

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 …

In this work, we developed a theoretical study on peptide membranes formed by the EF 4 K
amino acid sequence. The experimentally proven membrane structure was used as a basis …

The viability and effectiveness of replacing an ensemble of embedded solute calculations by
a single calculation using an average description of the solvent environment are evaluated …

In this work, we conducted a study on peptide membranes formed by the amino acid
sequences EF 4 E and KF 4 K with the aim of obtaining energetic and structural results for …

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 …

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 …