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 …

Understanding the atomistic resolution changes during the self-assembly of amyloid
peptides or proteins is important to develop compounds or conditions to alter the …

Residue-level coarse-grained (CG) models have become one of the most popular tools in
biomolecular simulations in the trade-off between modeling accuracy and computational …

One of the grand challenges of amphiphilic self‐assembly is the design of ordered structures
whose morphology or shape can be explicitly and dynamically controlled by adjusting the …

Cell entry is one of the common prerequisites for nanomaterial applications. Despite
extensive studies on a homogeneous group of nanoparticles (NPs), fewer studies have …

Understanding lipid dynamics and function, from the level of single, isolated molecules to
large assemblies, is more than ever an intensive area of research. The interactions of lipids …

Macromolecular crowding has profound effects on the mobility of proteins, with strong
implications on the rates of intracellular processes. To describe the dynamics of crowded …

Alzheimer's disease displays aggregates of the amyloid-beta (Aβ) peptide in the brain, and
there is increasing evidence that cholesterol may contribute to the pathogenesis of the …

Von Willebrand Factor (vWf) is a giant multimeric extracellular blood plasma involved in
hemostasis. In this work we present multi-scale simulations of its three-domains fragment …

The effect of macromolecular crowding on the stability of proteins can change with
temperature. This dependence might reveal a delicate balance between two factors: the …