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|Title:||A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS||Authors:||LIM SONGLEN GERALDINE||Keywords:||Molecular dynamics, ionic liquids, biological membrane, lipid bilayer, antimicrobial, umbrella sampling||Issue Date:||18-Aug-2015||Citation:||LIM SONGLEN GERALDINE (2015-08-18). A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS. ScholarBank@NUS Repository.||Abstract:||Antimicrobial resistance has been a growing concern and concerted efforts are required in developing novel antimicrobial agents that are effective against these resilient bacteria. In this aspect, ionic liquids (ILs) pose as viable alternatives because they possess antimicrobial properties. In this work, we looked into the interactions between selected imidazolium-based ILs with bacterial membranes using molecular simulations. Molecular Dynamics (MD) simulations were performed to gain insights into the insertion of cations into the membrane, and structural changes to the membrane were assessed to evaluate the extent of membrane disruption. Free energy studies were also conducted to investigate the driving force behind the spontaneous insertion of cations, and the likelihood of cation aggregation within the membrane was assessed. Lastly, permeability changes in the membrane were also studied.||URI:||http://scholarbank.nus.edu.sg/handle/10635/122864|
|Appears in Collections:||Ph.D Theses (Open)|
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