The development of novel biomaterials is a challenging process, complicated by a design
space with high dimensionality. Requirements for performance in the complex biological …

Molecular modeling and computer simulations can yield significant new insight at the
atomistic level about the performance of biomaterials in a biological environment. In this …

Adsorption of human lysozyme on hydrophobic graphite is investigated through atomistic
computer simulations with molecular mechanics (MM) and molecular dynamics (MD) …

Biomaterial-based drug delivery systems for a controlled drug release are drawing
increasing attention thanks to their possible pharmaceutical and biomedical applications. It …

The N1 neuraminidases (NAs) of avian and pandemic human influenza viruses contain
tyrosine and asparagine, respectively, at position 347 on the rim of the catalytic site; the …

Many important drugs in pharmaceutical applications are poorly soluble. Solubilization,
which is diffusion through biological barriers, and the control of local administration are …

The conformational behaviour in vacuo and in explicit water, and the hydration of the
macrocyclic oligosaccharides cyclodextrins (CDs) containing from six up to nine sugar rings …

Helicenes are an extremely interesting class of conjugated molecules without asymmetric
carbon atoms but with intrinsic chirality. These molecules can interact with double-stranded …

Atomistic computer simulations of protein adsorption on the heterogeneous surface of
biomaterials and nanomaterials are reviewed. First, we present a very brief introduction to …

The adsorption of organic molecules on graphene surfaces is a crucial process in many
different research areas. Nano-sized carbon allotropes, such as graphene and carbon …