Interaction of neurotransmitters with a phospholipid bilayer: A molecular dynamics study

•Neurotransmitter interactions with DPPC varied reflecting the nature of the solutes.•Low absorption/affinity for charged neurotransmitters towards zwitterionic bilayer.•Zwitterionic and polar molecules penetrating and located at lipid glycerol backbone.•The general picture that emerges is that electrostatic interactions are predominant.•Significant amounts of water co-partitioned with the solutes into the membrane.