Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?

ABSTRACT: HIV-1 gp41 facilitates the viral fusion through a conformational switch involving the association of three C-terminal helices along the conserved hydrophobic grooves of three N-terminal helices coiled-coil. The control of these structural rearrangements is thought to be central to HIV-1 entry and, therefore, different strategies of intervention are being developed. Herewith, we describe a procedure to simulate the folding of an HIV-1 gp41 simplified model. This procedure is based on the construction of plausible conformational pathways, which describe protein transition between non-fusogenic and fusogenic conformations. The calculation of the paths started with 100 molecular dynamics simulations of the non-fusogenic conformation, which were found to converge to different intermediate state

SUBMITTER: Teixeira C 

PROVIDER: S-EPMC4718650 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature