Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans-membrane channels

Using a combination of simulations of alamethicin and other antimicrobial p eptides in different environments, M e discuss a number of pertinent proble ms in the biophysics of peptide-lipid interactions and ion channels. Molecu lar dynamics simulations can be used to obtain detailed information about t he structure and dynamics of peptides in membrane environments. Such simula tions have yielded interesting information on the dynamics of membrane prot eins and of water and ions in ion channels. However reliably simulating bin ding to membranes, insertion into membranes, and aggregation of peptides bo th in and at the surface of membranes remain challenging problems. (C) 2001 John Wiley & Sons, Inc.