Automatic Generation of Physiologically Relevant Lipid Bilayers

Lawrence Livermore National Laboratory Computer Science/Physics, 2020–21

Liaison(s): Tim Carpenter, Helgi Ingólfsson, Drew Bennett
Advisor(s): Peter Saeta
Students(s): Eric Weiner, Rakia Segev, Emma Cuddy, Rachel Cohen, Rebecca Qin

A lipid bilayer separates a cell from its surroundings and determines what substances, such as therapeutic drugs, may enter the cell. Because in situ research on cell membranes is difficult and drug development is costly, research on the behavior of proteins embedded in lipid bilayers is often done with molecular dynamics simulations. Our project takes concentration data on 8 lipid species from a continuum model to allow researchers to construct, simulate, and analyze realistic membrane simulations from incomplete specifications.