Probing intrinsic dynamics and conformational transition of HIV gp120 by molecular dynamics simulation.

ABSTRACT: The HIV envelope glycoprotein gp120 has evolved two distinct conformational states to balance viral infection and immune escape. One is a closed state resistant to most neutralization antibodies, and the other is an open state responsible for the binding of the receptor and coreceptors. Although the structures of gp120 in these two conformational states have been determined, a detailed molecular mechanism involving intrinsic dynamics and conformational transition is still elusive. In this study, μs-scale molecular dynamics simulation is performed to probe molecular dynamics and conformational transition away from the open state and approach the closed state. Our results reveal that open gp120 shows a larger structural deviation, higher conformational flexibility, and more conformational di

SUBMITTER: Li Y 

PROVIDER: S-EPMC9056330 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature