Molecular dynamics simulations of biological membranes have come of age. Simulations of
pure lipid bilayers are extending our understanding of both optimal simulation procedures …

We simulated micelles of 40 (M40), 54 (M54), and 65 (M65) dodecylphosphocholine (DPC)
lipids in water for up to 15 ns and analyzed the system energetics, structure of the water/lipid …

Antimicrobial peptides (AMPs) are short, cationic, membrane-interacting proteins that exhibit
broad-spectrum antimicrobial activity, and are hence of significant biomedical interest. They …

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 …

Recently, we reported a cationic 14 residue peptide LL-14 (LKWLKKLLKWLKKL) with salt-
sensitive broad-spectrum antimicrobial potency. However, the mechanism of its salt (NaCl) …

A molecular dynamics (MD) simulation study of a dodecylphosphocholine (DPC) micelle in
water is presented. This system contains 60 DPC molecules in 5294 water molecules. The …

Stem cell mobilization by cytokines and peptide drugs contributes to wound healing in
injured tissues. Owing to the short half-life of cytokines and short peptides in vivo, precisely …

Simulations of antimicrobial peptides in membrane mimics can provide the high resolution,
atomistic picture that is necessary to decipher which sequence and structure components …

In this work, the naturally occurring β‐hairpin antimicrobial peptide protegrin‐1 (PG‐1) is
studied by molecular dynamics simulation in all‐atom sodium dodecylsulfate and …