The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Membrane lipids interact with proteins in a variety of ways, ranging from providing a stable
membrane environment for proteins to being embedded in to detailed roles in complicated …

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Ceramides draw wide attention as tumor suppressor lipids that act directly on mitochondria
to trigger apoptotic cell death. However, molecular details of the underlying mechanism are …

A complex cell envelope, composed of a mixture of lipid types including
lipopolysaccharides, protects bacteria from the external environment. Clearly, the proteins …

Interdependence across time and length scales is common in biology, where atomic
interactions can impact larger-scale phenomenon. Such dependence is especially true for a …

Computational models can define the functional dynamics of complex systems in
exceptional detail. However, many modeling studies face seemingly incommensurate …

Plasma membranes (PMs) contain hundreds of different lipid species that contribute
differently to overall bilayer properties. By modulation of these properties, membrane protein …

Deep eutectic solvents (DESs) are a more environmentally friendly, cost-effective, and
recyclable alternative for ionic liquids. Since the number of possible deep eutectic solvents …

The advancement of machine learning techniques and the heterogeneous architectures of
most current supercomputers are propelling the demand for large multiscale simulations that …