The Cys-rich domain, core region and basic domain are highly conserved and
very important to the trans-activation activity of HIV-I Tat trans-activato
r. The three-dimensional structures of 6 mutants of HIV-1 Tat protein were
constructed with the methods of molecular dynamics simulation. The variatio
ns of the structures of the mutants have been analyzed and the factors that
led to abolishment of trans-activation activity have been discussed.