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 …

The electronic structure of phenol blue (PB) was investigated in several protic and aprotic
solvents, in a wide range of dielectric constants, using atomistic simulations. We employed …

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 investigate the nuclear isotropic shielding constants σ (13 C) and σ (17 O) of isomers of
retinoic acid and retinal in gas-phase and in chloroform, acetonitrile, methanol, and water …

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

We investigate the nuclear isotropic shielding constants and spin⿿ spin coupling for oxygen
and carbons atoms of isomers of tartaric acid in gas phase and in water solutions by Monte …

Abstract Using the Polarizable Continuum Model (PCM), we investigated the solvent effect
on the spectroscopic properties of three different groups of molecules with potential …

In this article, we investigate the effects of the isoleucine (ILE) N amino acid chain growth,
N= 1.0. 6, the ILE conformational effect as well as the solvent presence on the electrical and …

Magnetic shielding constants for an isolated fullerene C 60, cucurbituril CB [9], and the host-
guest complex C 60@ CB [9] were calculated as a function of separation of the monomers …