[Model of three dimensional structure of the immunodominant epitope of gp120 HIV(Thailand)].

The geometry of five preferred structures of the immunodominant epitope of the HIV(Thailand) protein gp120, derived earlier from the NMR spectroscopy data, was refined using the quantum chemical methods. As a result, (i) the energy characteristics of the initial structures were improved significantly, (ii) their relative locations on the scale of formation heats were determined, and (iii) the energy barriers dividing the conformers under study were computed. On this basis, only two out of five starting structures were proposed as biologically relevant conformations for the virus immunogenic crown.

[The interrelationship between the electronic structure and the radioprotective activity of indolylalkylamines].

Using MNDO and geometry optimization the ground state of indolylalkylamine molecules' monocationic form was calculated. Statistical relationship was established between charge distribution near atom in the fifth position and radioprotective activity of indolylalkylamines.