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Computer Simulation of Antimicrobial Peptides

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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.
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Keywords: Antimicrobial peptides; drug design; lipid bilayers; micelle; molecular dynamics simulation

Document Type: Research Article

Affiliations: Department of Biological Sciences,University of Calgary, 2500 University Dr. NW, Calgary, Alberta T2N 1N4, Canada.

Publication date: 2007-11-01

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  • Current Medicinal Chemistry covers all the latest and outstanding developments in medicinal chemistry and rational drug design. Each issue contains a series of timely in-depth reviews written by leaders in the field covering a range of the current topics in medicinal chemistry. Current Medicinal Chemistry is an essential journal for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important developments.
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