Polarization in partitioning: quantifying the effects of induced dipoles on amino acid sidechain analogs in a POPC membrane

Abstract

The cell membrane is a semi-permeable barrier that regulates the exchange of materials between the cell and its surroundings. Arising from the amphiphilic nature of individual lipids, the bilayer has a characteristic dielectric gradient from the polar headgroups and water interface to the nonpolar tails deep in the membrane interior. This gradient is crucial in different biological processes, such as small molecule partitioning and membrane protein folding and function. While much is known about the composition and function of membranes, the atomistic details of small molecule partitioning and protein folding are not fully understood.