Dp. Tieleman et Msp. Sansom, Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans-membrane channels, INT J QUANT, 83(3-4), 2001, pp. 166-179
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.