Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

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

Ab initio protein folding is one of the major unsolved problems in computational biology
owing to the difficulties in force field design and conformational search. We developed a …

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

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 …

We report on the organization and outcome of the fourth blind test of crystal structure
prediction, an international collaborative project organized to evaluate the present state in …

A unified coarse-grained model of three major classes of biological molecules—proteins,
nucleic acids, and polysaccharides—has been developed. It is based on the observations …

By using principal component analysis (PCA) to examine the molecular dynamics (MD) of
protein folding trajectories, generated with the coarse-grained UNRES force field, for the B …