Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine

[Display omitted] •MD simulations were used to examine the drug chlorhexidine in DMPC membranes.•The effect of molecular charge and concentration was studied.•Simulation results were in agreement with NMR and neutron scattering experiments.•The effect of chlorhexidine was highly dependent on the mol...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2014-03, Vol.48, p.96-104
Hauptverfasser:	Van Oosten, Brad, Marquardt, Drew, Komljenović, Ivana, Bradshaw, Jeremy P., Sternin, Edward, Harroun, Thad A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anti-Bacterial Agents - chemistry Chlorhexidine Chlorhexidine - chemistry Dimyristoylphosphatidylcholine - chemistry DMPC GROMACS Hydrogen Bonding Lipid Bilayers - chemistry Molecular Docking Simulation Neutron Diffraction NMR Slipids
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