Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their
applications are often limited by the lack of suitable training data in programmatically …

Cholesterol is a central building block in biomembranes, where it induces orientational
order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular …

In the last quarter-century, the field of molecular dynamics (MD) has undergone a
remarkable transformation, propelled by substantial enhancements in software, hardware …

Cell membranes are incredibly complex environments containing hundreds of components.
Despite substantial advances in the past decade, fundamental questions related to lipid-lipid …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Owing to the increase of available computational capabilities and the potential for providing
a more accurate description, polarizable molecular dynamics force fields are gaining …

Interactions of charged molecules with biomembranes regulate many of their biological
activities, but their binding affinities to lipid bilayers are difficult to measure experimentally …

Cellular membrane lipid composition is implicated in diseases and controls major biological
functions, but membranes are difficult to study experimentally due to their intrinsic disorder …

Peptides or proteins containing small biomolecular aggregates, such as micelles, bicelles,
droplets and nanodiscs, are pivotal in many fields ranging from structural biology to …

The lipid second messenger diacylglycerol (DAG) is known for its involvement in many types
of cellular signaling, especially as an endogenous agonist for protein kinase C (PKC) …