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Molecular dynamics (MD) simulations have been used to unmask details of specific interactions of anionic phospholipids with intersubunit binding sites on the surface of the bacterial potassium channel KcsA. Crystallographic data on a diacyl glycerol fragment at this site were used to model phosphatidylethanolamine (PE), or phosphatidylglycerol (PG), or phosphatidic acid (PA) at the intersubunit binding...
The interactions between membrane proteins and their lipid bilayer environment play important roles in the stability and function of such proteins. Extended (15–20ns) molecular dynamics simulations have been used to explore the interactions of two membrane proteins with phosphatidylcholine bilayers. One protein (KcsA) is an α-helix bundle and embedded in a palmitoyl oleoyl phosphatidylcholine bilayer;...
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