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 …

By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Protein folding is considered here by studying the dynamics of the folding of the triple β-
strand WW domain from the Formin-binding protein 28. Starting from the unfolded state and …

Abstract< p> Protein modeling could be done on various levels of structural details, from
simplified lattice or continuous representations, through high resolution reduced models …

Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

This review provides an exposition to the important problems of (i) structure prediction in
protein folding and (ii) de novo protein design. The recent advances in protein folding are …

Intrinsically disordered proteins (IDPs) frequently mediate phase separation that underlies
the formation of a biomolecular condensate. Together with theory and experiment, efficient …

We report the modification and parametrization of the united-residue (UNRES) force field for
energy-based protein structure prediction and protein folding simulations. We tested the …