Outer membrane phospholipase A in phospholipid bilayers: A model system for concerted computational and experimental investigations of amino acid side chain partitioning into lipid bilayers

► We simulated OmpLA in DLPC to elucidate molecular events in response to charged residues in the bilayer. ► An Arg mutation on the lipid surface of OmpLA induces water dimples that maintain the hydration of the guanidinium group. ► A Leu mutation on the lipid surface of OmpLA is in a dehydrated environment. ► We validate OmpLA in DLPC membranes as a molecular system for experimental hydrophobicity scales.