An inconvenient hurdle in the practice of nanomedicine is the protein corona, a spontaneous
collection of biomolecular species by nanoparticles in living systems. The protein corona is …

In this paper we review the current status of high-performance computing applications in the
general area of drug discovery. We provide an introduction to the methodologies applied at …

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …

Despite great advances in protein structure analysis, label-free and ultrasensitive methods
to obtain the natural and dynamic three-dimensional (3D) structures are still urgently …

Understanding the interactions between amines and the surface of gold nanoparticles is
important because of their role in the stabilization of the nanosystems, in the formation of the …

Peptide sequences are known to recognize and bind different nanomaterial surfaces, which
has resulted in the screening and identification of hundreds of peptides with the ability to …

Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

Society is increasingly exposed to nanoparticles as they are ubiquitous in nature and
introduced as man-made air pollutants and as functional ingredients in cosmetic products as …

Metallic nanostructures have become popular for applications in therapeutics, catalysts,
imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict …

Natural and man-made materials often rely on functional interfaces between inorganic and
organic compounds. Examples include skeletal tissues and biominerals, drug delivery …