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 …

The combination of a Monte Carlo (MC) sampling of the configurational space with time
dependent‐density functional theory (TD‐DFT) to estimate vertical excitations energies has …

In this work, we performed fully atomistic classical molecular dynamics simulations to
characterize the structural and energetic interaction of peptide nanoribbons/nanofibers with …

In this work, we have investigated the interactions of polypeptides composed of the
sequence of six alanines and one arginine (A6R) grouped in three nanosheet structures …

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 …

This study provides a comprehensive analysis of the interactions between negatively
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …

Abstract The Sequential Monte Carlo/Quantum Mechanics approach was used for
investigate the solvent effect on the solute-solvent structure and spectroscopic properties of …