Macromolecules are essential cellular components in biological systems responsible for
performing a large number of functions that are necessary for growth and perseverance of …

Complexation of a lipid-based ionizable cationic molecule (referred to as DML: see main
text) with RNA in an aqueous medium was examined in detail by means of fully atomistic …

The tripyrrolic antibiotic prodigiosin causes diverse reactions on its targets like energy
spilling, membrane leakage, loss of motility and phototoxicity. It has bacteriostatic …

Abstract In this work, Molecular Dynamics simulation (MD), GIAO-DFT-NMR, and TD-DFT
results are obtained to study structural, energetic, dynamics, and spectroscopy properties of …

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 …

Recently, a series of organic structures formed by peptide self-assembly have been
reported, among which stand out the peptide nanomembranes with promising applications …

We propose a computational Molecular Dynamic (MD) study to evaluate the interaction of C
60 fullerene in contact with lipid membranes, as a function of the bilayers cholesterol …

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 …

In this work, structural and energetic properties of five peptide membranes are investigated
via fully atomistic molecular dynamics simulations. The membranes are made up of peptides …