Biological membranes exhibit diversity in their shapes and complexity in chemical
compositions that are linked to many cellular functions. These two central features of …

Biological membranes (biomembranes) are one of the most complicated structures that
allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing …

Molecular dynamics simulations are now widely used to study emergent phenomena in lipid
membranes with complex compositions. Here, we present LiPyphilic—a fast, fully tested …

We present a comparative all-atom molecular dynamics simulation study of 18
biomembrane systems with lipid compositions corresponding to eukaryotic, bacterial, and …

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 …

RAS is a signaling protein associated with the cell membrane that is mutated in up to 30% of
human cancers. RAS signaling has been proposed to be regulated by dynamic …

Lipid nanoparticles (LNPs) are a leading biomimetic drug delivery platform due to their
distinctive advantages and highly tunable formulations. A mechanistic understanding of the …

Molecular dynamics (MD) simulations have become an indispensable tool to investigate
phase separation in model membrane systems. In particular, simulations based on coarse …

Phosphatidylinositol 4, 5-bisphosphate (PI (4, 5) P2) lipids have been shown to stabilize an
active conformation of class A G-protein coupled receptors (GPCRs) through a conserved …

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