Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer.

ABSTRACT: The cell membrane functions as a semipermeable barrier that governs the transport of materials into and out of cells. The bilayer features a distinct dielectric gradient due to the amphiphilic nature of its lipid components. This gradient influences various aspects of small molecule permeation and the folding and functioning of membrane proteins. Here, we employ polarizable molecular dynamics simulations to elucidate the impact of the electronic environment on the permeation process. We simulated eight distinct amino-acid side chain analogs within a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine bilayer using the Drude polarizable force field (FF). Our approach includes both unbiased and umbrella sampling simulations. By using a polarizable FF, we sought to investigate explicit di

SUBMITTER: Montgomery JM 

PROVIDER: S-EPMC11301690 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature