The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Computational prediction of the behavior of concentrated protein solutions is particularly
advantageous in early development stages of biotherapeutics when material availability is …

Histones compact and store DNA in both Eukarya and Archaea, forming heterodimers in
Eukarya and homodimers in Archaea. Despite this, the folding mechanism of histones …

The unimolecular folding reaction of small proteins is now amenable to a very direct
mechanistic comparison between experiment and simulation. We present such a …

In this second part of our review article on the preferred screw sense and interconversion of
peptide helices, we discuss the most significant computational and experimental data …

It is a common belief that metamorphic proteins challenge Anfinsen's thermodynamic
hypothesis (or dogma). Here we argue against this view and aim to show that metamorphic …

Protein folding occurs in a high dimensional phase space, and the representation of the
associated energy landscape is nontrivial. A widely applied approach to studying folding …

A good understanding of membrane protein folding at the molecular level requires an
effective means to determine the dynamical structural changes on coil-to-helix transition …

Recent experiments suggest that an amino acid sequence encodes not only the native fold
of a protein but also other forms that are essential for its function or are important during …

The atomistic associative memory, water mediated, structure and energy model (AAWSEM)
is an efficient coarse-grained force field with transferable tertiary interactions that …