Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-Grain Molecular Dynamics
- 24 March 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 2 (3), 649-655
- https://doi.org/10.1021/ct050298p
Abstract
Knowledge of the mechanism of action of antimicrobial agents is crucial for the development of new compounds to combat microbial pathogens. To this end, computational studies on the interaction of known membrane-active antimicrobial polymers with phospholipid bilayers reveal spontaneous membrane insertion and cooperative action at low and high concentrations, respectively. In late-stage attack, antimicrobials cross the membrane core and occasionally align to provide a stepping-stone pathway for water permeation; this suggests a possible new mode of action that does not depend on pore formation for transport to and across the inner leaflet. The computations rationalize the observed activity of a new class of antimicrobial compounds.Keywords
This publication has 34 references indexed in Scilit:
- A Multiscale Coarse-Graining Method for Biomolecular SystemsThe Journal of Physical Chemistry B, 2005
- Coarse grain models and the computer simulation of soft materialsJournal of Physics: Condensed Matter, 2004
- Structure−Activity Studies of 14-Helical Antimicrobial β-Peptides: Probing the Relationship between Conformational Stability and Antimicrobial PotencyJournal of the American Chemical Society, 2002
- Computer simulation studies of biomembranes using a coarse grain modelComputer Physics Communications, 2002
- Antimicrobial peptides of multicellular organismsNature, 2002
- Bioterrorism—biotechnology to the rescue?Nature Biotechnology, 2002
- De novo design, synthesis and characterization of membrane-active peptidesBiochemical Society Transactions, 2001
- C−H···X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with First- and Second-Row HydridesThe Journal of Physical Chemistry A, 2001
- Biochemical engineering Molecular, cellular, and process frontiersCurrent Opinion in Biotechnology, 1999
- Reversible multiple time scale molecular dynamicsThe Journal of Chemical Physics, 1992