Molecular dynamics simulations of lipid bilayer/water systems have been reported by a
number of groups, and are generally in good agreement with experimental results and with …

The effects of low-molecular-weight (< 1000 g/mol) chemicals on biosystems ranging from
membranes to organisms are of interest in medicinal chemistry, chemical biology …

Cecropins are positively charged antibacterial peptides that act by permeating the
membrane of susceptible bacteria. To gain insight into the mechanism of membrane …

Grand canonical Monte Carlo simulations are used tomodel the layering of water molecules
confined between two mica particles. In the range of interparticle separations studied, the …

A combination of dynamic Monte Carlo simulation techniques with a hydropathy scale
method for the prediction of the location of transmembrane fragments in membrane proteins …

In this review we summarize recent progress in our understanding of the structure of
aqueous interfaces emerging from molecular level computer simulations. It is emphasized …

We have used the order tensor method to establish relationships between carbon-carbon
and carbon-deuterium order parameters (SCC and SCD, respectively) in saturated and …

Molecular dynamics (MD) simulations at 37° C have been performed on three phospholipid
bilayer systems composed of the lipids DLPE, DOPE, and DOPC. The model used included …

Dermaseptins, a family of antimicrobial peptides, are believed to act by forming amphipathic
α-helices which associate with the cell membrane, leading to its permeabilisation and …

Molecular dynamics computer simulations of the structure and functions of a simple
membrane are performed in order to examine whether membranes provide an environment …