The development of green and biodegradable electrical components is one of the main
fronts of research to overcome the growing ecological problem related to the issue of …

Amphiphilicity is the most critical parameter in the self-assembly of surfactant-like peptides
(SLPs), regulating the way by which hydrophobic attraction holds peptides together. Its …

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 …

Environmental water contamination, particularly by heavy metal ions, has emerged as a
worldwide concern due to their non-biodegradable nature and propensity to accumulate in …

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 …

Protein-based electronics is one of the growing areas of bio-nanoelectronics, where novel
electronic devices possessing distinctive properties are being fabricated using specific …

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 …