Molecular dynamics with coarse-grained models is nowadays extensively used to simulate
biomolecular systems at large time and size scales, compared to those accessible to all …

Coarse-grained molecular dynamics simulations offer a dramatic extension of the time-scale
of simulations compared to all-atom approaches. In this article, we describe the use of the …

We present a systematic methodology to develop highly coarse-grained (CG) lipid models
for large scale biomembrane simulations, in which we derive CG interactions using a …

The multiscale coarse-graining (MS-CG) method has been previously used to describe the
equilibrium properties of peptides. The present study reveals that MS-CG models of α-helical …

Coarse-grained models can facilitate the efficient simulation of complex biological systems.
In earlier studies the multiscale coarse-graining (MS-CG) method was employed to examine …

We present a new statistical model of unfolded proteins in which the stiffness of polypeptide
backbone is taken into account. We construct and solve a mean field equation which has the …

Coarse-grained approaches, in which groups of atoms are represented by single interaction
sites, are very important in biological and materials sciences because they enable us to …

In the context of the protein folding funnel and the energy landscape theory of protein
folding, this work seeks to explain the origins of functionally related conformational …