Water solubility and structural stability are key merits for proteins defined by the primary
sequence and 3D-conformation. Their manipulation represents important aspects of the …

The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …

The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

The protein-folding problem was first posed about one half-century ago. The term refers to
three broad questions:(i) What is the physical code by which an amino acid sequence …

Quantum metrology provides a route to overcome practical limits in sensing devices. It holds
particular relevance to biology, where sensitivity and resolution constraints restrict …

Computational modeling of biological systems is challenging because of the multitude of
spatial and temporal scales involved. Replacing atomistic detail with lower resolution …

Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic
level of detail, but they have been limited to time scales shorter than those of many …

The recent availability of long equilibrium simulations of protein folding in atomistic detail for
more than 10 proteins allows us to identify the key interactions driving folding. We find that …

With the potential wide uses of nanoparticles such as carbon nanotubes in biomedical
applications, and the growing concerns of nanotoxicity of these engineered nanoparticles …

The manner in which a newly synthesized chain of amino acids transforms itself into a
perfectly folded protein depends both on the intrinsic properties of the amino-acid sequence …