Membrane proteins perform a host of vital cellular functions. Deciphering the molecular
mechanisms whereby they fulfill these functions requires detailed biophysical and structural …

Naturally occurring and synthetic peptides may be a novel class of clinically useful
antibiotics. A large body of experimental data on structure function relationships for such …

Using an atom based force field, molecular dynamics (MD) simulations of 54
dodecylphosphocholine (DPC) surfactant molecules in water at two different concentrations …

Molecular simulations of lipids and surfactants require accurate parameters to reproduce
and predict experimental properties. Previously, a united atom (UA) chain model was …

The association of many classes of surface-active molecules into micellar aggregates is a
well-known phenomenon. Micelles are in dynamic equilibrium, constantly disintegrating and …

Martini 3, the latest version of the widely used Martini force field for coarse-grained
molecular dynamics simulations, is a promising tool to investigate proteins in phospholipid …

Mersacidin belongs to the type B lantibiotics (lanthionine-containing antibiotics) that contain
post-translationally modified amino acids and cyclic ring structures. It targets the cell wall …

Micelle Builder in CHARMM-GUI, http://www. charmm-gui. org/input/micelle, is a web-based
graphical user interface to build pure/mixed micelle and protein/micelle complex systems for …

The bacterial outer membrane protein OmpA is one of the few membrane proteins whose
structure has been solved both by X-ray crystallography and by NMR. Crystals were …

The formation of micelles by dodecylphosphocholine (DPC) is modeled by treating the
surfactants in atomic detail and the solvent implicitly, in the spirit of the EEF1 solvation model …