The human immunodeficiency virus (HIV-1) uses an enzyme, a so-called
integrase, to carry out the integration of its viral DNA into the host
chromosome thereby tricking the host cell machinery into making viral
proteins. The HIV integrase is composed of three domains, as shown
This will be
accomplished via an iterative feedback cycle of computational chemistry,
organic synthesis, crystallography, and assay with each component
also working along independent lines.
The computational work will be focused along two basic parallel lines
of work: 1). MS simulation of full domain HIV integrase structure, and 2). pharmacophore modeling and docking.