Molecular simulations of the HIV-1 gp41 membrane spanning domain
Michelle Baker
Advisor: Abrams
The membrane spanning domain (MSD) of human immunodeficiency virus 1
(HIV-1) en-velope glycoprotein gp41 is important for fusion/infection and has
several conserved sequence motifs, such as the midspan arginine. We used
molecular dynamics (MD) and metadynamics to study the equilibrium properties
of and the conformational distribution of the fusion/infection-deficient midspan
arginine-to-leucine (R694L) mutant. The potential of mean force (PMF) for the
R694L mutant showed a stable, helical state. We speculate on how the presence of
water in the membrane helps the WT MSD in its functional roles of fusion
and infection. Long MD is currently being used to investigate the diffusion of
lipids and cholesterol near the WT and mutant MSD peptides.