Addressing the sampling problem is central to obtaining quantitative insight from molecular
dynamics simulations. Adaptive biased sampling methods, such as metadynamics, tackle …

The understanding of interactions between nanomaterials and biological molecules is of
primary importance for biomedical applications of nanomaterials, as well as for the …

The use of carbon-based nanomaterials is tremendously increasing in various areas of
technological, bioengineering, and biomedical applications. The functionality of carbon …

Protamine, an arginine-rich basic protein, compacts DNAs in sperm nuclei to densities
higher than those in somatic cells. The mechanism of this compaction in sperm cells is even …

We report here an experimental-computational study of hydrated TiO2 anatase
nanoparticles interacting with glycine, where we obtain quantitative agreement of the …

We report an ab initio molecular dynamics (MD) simulation investigating the effect of a fully
hydrated surface of TiO 2 on the water dynamics. It is found that the universal relation …

Biophotonics techniques enabling molecular sensing of tissues and biological samples of
had been widely applied to biomedical problems. Vibrational spectroscopy technologies like …

The adhesion of amino acids and small organic molecules on TiO 2 nanoparticles is
fundamental for bio-nano functionalization of peptides and proteins. The adsorption free …