This article presents a topical review of coarse grain simulation techniques. First, we
motivate these techniques with illustrative examples from biology and materials science …

Photo-electrochemical and photocatalytic technologies are promising solutions for solar fuel
production and involve a number of physical and chemical phenomena. We provide an …

Phospholipids are the main components of biological membranes and dissolved in water
these molecules self-assemble into closed structures, of which bilayers are the most relevant …

Synthetic and natural peptide assemblies can possess transport or conductance activity
across biomembranes through the formation of nanopores. The fundamental mechanisms of …

The paper provides details on the current approach to multi-scale modeling and simulation
of advanced materials for structural applications. Examples are given that illustrate the …

A new coarse-grain model for molecular dynamics simulation of lipid membranes is
presented. Following a simple and conventional approach, lipid molecules are modeled by …

A statistical mechanical framework elucidates the significance of structural correlations
between coarse-grained (CG) sites in the multiscale coarse-graining (MS-CG) method …

A molecular dynamics (MD) scheme is combined with a distributed circuit model for a self-
consistent analysis of the transient membrane response for cells subjected to an ultrashort …

We present a general-purpose model for biomolecular simulations at the molecular level
that incorporates stochasticity, spatial dependence, and volume exclusion, using diffusing …

We use a simple and efficient computer model to investigate the physical properties of
bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite …