Molecular dynamics simulations of cellular membranes have come a long way—from simple
model lipid bilayers to multicomponent systems capturing the crowded and complex nature …

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

Contrast agents are important imaging probes in clinical MRI, allowing the identification of
anatomic changes that otherwise would not be possible. Intensive research on the …

Atomistic molecular dynamics (MD) simulations are a much-used tool for investigating the
structure and dynamics of biomembranes with atomic resolution. The validity of the …

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

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

Understanding the molecular mechanisms of pore formation is crucial for elucidating
fundamental biological processes and develo** therapeutic strategies, such as the design …

Anchoring of coagulation factors to anionic regions of the membrane involves the C2
domain as a key player. The rate of enzymatic reactions of the coagulation factors is …

Permeability is an important molecular property in drug discovery, as it co-determines
pharmacokinetics whenever a drug crosses the phospholipid bilayer, eg, into the cell, in the …

Cell wall-anchored surface proteins of Gram-positive bacteria, harboring a highly conserved
YSIRK/GS signal peptide (SPYSIRK+), are deposited at cell division septum and anchored …