Computer Simulation of Antimicrobial Peptides
Edit Matyus, Christian Kandt and D. Peter Tieleman
Affiliation: Department of Biological Sciences,University of Calgary, 2500 University Dr. NW, Calgary, Alberta T2N 1N4, Canada.
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 peptides is available, but the molecular mechanism of their action remains elusive in most cases. Computer simulations can give detailed insights into the interactions between peptides and lipid bilayers, at least one crucial step in the antimicrobial mechanism. Here we review recent simulations of antimicrobial peptides and discuss potential future contributions of computer simulations in understanding and ultimately designing antimicrobial peptides.
Keywords: Antimicrobial peptides, molecular dynamics simulation, lipid bilayers, micelle, drug design
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