This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …

The Martini coarse-grained force field has been successfully used for simulating a wide
range of (bio) molecular systems. Recent progress in our ability to test the model against …

Molecular permeation through lipid membranes is a fundamental biological process that is
important for small neutral molecules and drug molecules. Precise characterization of free …

Membrane permeability is a key property to consider during the drug design process, and
particularly vital when dealing with small molecules that have intracellular targets as their …

Many biologically interesting phenomena occur on a time scale that is too long to be studied
by atomistic simulations. These phenomena include the dynamics of large proteins and self …

An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The
parametrization has been largely based on high-level ab initio calculations in order to keep …

The bacterial cytoplasmic membrane is composed of roughly equal proportions of lipids and
proteins. The main lipid components are phospholipids, which vary in acyl chain length …

In the last 20 years, an increasing number of studies have been reported on membrane
active peptides. These peptides exert their biological activity by interacting with the cell …