The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Coarse-grained (CG) protein models have become indispensable tools for studying many
biological protein details, from conformational dynamics to the organization of protein macro …

The spatial organization of inositol 1, 4, 5-trisphosphate (IP 3)-evoked Ca 2+ signals
underlies their versatility. Low stimulus intensities evoke Ca 2+ puffs, localized Ca 2+ …

The influenza A M2 homotetrameric channel consists of four transmembrane (TM) and four
amphipathic helices (AHs). This viral proton channel is suggested to form clusters in the …

Membrane contact sites (MCSs) are fundamental for intracellular communication, but their
role in intercellular communication remains unexplored. We show that in plants …

Coarse-grained modeling has become an important tool to supplement experimental
measurements, allowing access to spatio-temporal scales beyond all-atom based …

Coarse-grained force fields (CG FFs) such as the Martini model entail a predefined, fixed set
of Lennard-Jones parameters (building blocks) to model virtually all possible nonbonded …

The significance of soil organic matter (SOM) in environmental contexts, particularly its role
in pollutant adsorption, has prompted an increased utilization of molecular simulations to …

Cholesterol is a major component of plasma membranes and plays a significant role in
actively regulating the functioning of several membrane proteins in humans. In this study, we …

Lipid bilayers possess the capacity for self-assembly due to the amphipathic nature of lipid
molecules, which have both hydrophobic and hydrophilic regions. When confined, lipid …