Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes

The interactions at the atomic level between small molecules and main components of cellular plasma membranes are crucial for elucidating mechanisms allowing entrance such species inside cell. We have performed molecular dynamics metadynamics simulations tryptophan, serotonin, melatonin interface zwitterionic phospholipid bilayers. In this work, we will review recent computer simulation developments report microscopic properties, as area per lipid thickness membranes, radial distribution functions, angular orientations, free energy landscapes molecule binding to membrane. Cholesterol affects behaviour molecules, which mainly buried in interfacial regions. observed a competition phospholipids cholesterol through lipidic hydrogen-bonds. Free barriers that associated translational orientational changes been found be 10–20 kJ/mol distances 1 nm center Corresponding tryptophan serotonin obtained from reversible work methods order 10 reveal strong hydrogen bonding specific sites. diffusion is 10−7 cm2/s cholesterol-free cholesterol-rich setups.