Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Molecular dynamics (MD) simulations have become popular in materials science,
biochemistry, biophysics and several other fields. Improvements in computational resources …

The delivery of therapeutic compounds to target tissues is a central challenge in treating
disease. Externally controlled drug release systems hold potential to selectively enhance …

To be able to model complex biological membranes in a more realistic manner, the force
field Slipids (Stockholm lipids) has been extended to include parameters for sphingomyelin …

The influence of different oxidized lipids on lipid bilayers was investigated with 16 individual
1 μs atomistic molecular dynamics (MD) simulations. Binary mixtures of lipid bilayers of 1 …

The cell membrane plays an important role in the molecular mechanism of amyloid toxicity
associated with Alzheimer's disease. The membrane's chemical composition and the …

Inside cells, the concentration of macromolecules can reach up to 400 g/L. In such crowded
environments, proteins are expected to behave differently than in vitro. It has been shown …

The human islet amyloid polypeptide (hIAPP) is the primary component in the toxic islet
amyloid deposits in type-2 diabetes. hIAPP self-assembles to aggregates that permeabilize …

Beta cyclodextrin (βCD) is well-known as a potent drug carrier improving drug solubility,
stability, and bioavailability. The water layer adjacent to the membrane surface and lipophilic …

In biological membranes, lipid rafts are now thought to be transient and nanoscopic.
However, the mechanism responsible for these nanoscopic assemblies remains poorly …