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

We present a general patchy ellipsoidal particle model suitable for conducting dynamics
simulations of the aggregation behaviors of various shape-and/or surface-anisotropic …

In this work, we attempt to apply a coarse-grained (CG) model, which is based on
anisotropic Gay–Berne and electric multipole (EMP) potentials, to the modeling of nucleic …

Gay–Berne anisotropic potential has been widely used to evaluate the nonbonded
interactions between coarse-grained particles being described as elliptical rigid bodies. In …

The UNited RESidue (UNRES) model of polypeptide chains is a coarse-grained model in
which each amino-acid residue is reduced to two interaction sites, namely, a united peptide …

By simplifying the atomistic representation of a biomolecular system, coarse-grained (CG)
approach enables the molecular dynamics simulation to reveal the biological processes …

Mitochondrial dysfunctions cause numerous human disorders and the development of
mitochondria-targeted nanocarriers for drug delivery has aroused great attention. Herein, we …

Coarse-grained (CG) models allow efficient molecular simulation by reducing the degrees of
freedom in the system. To recapitulate important physical properties, including many-body …

Interactions between amino acids and water play an important role in determining the
stability and folding/unfolding, in aqueous solution, of many biological macromolecules …

In this article, a new set of parameters compatible with the dissipative particle dynamics
(DPD) force field is developed for phospholipids. The coarse-grained (CG) models of these …