SOFTWARE: Bent Into Shape
Science · 2003
When an antibody sticks to a viral protein, marking it for annihilation by certain immune cells, the two molecules don't just snap into place like puzzle pieces. Instead, the antibody must bend or twist in order to get a grip. The program AutoDock predicts the structural contortions that molecules undergo when they couple with proteins or DNA. Academic scientists can obtain AutoDock for free through this site created by computational chemist Garrett Morris of the Scripps Research Institute in La Jolla, California. The results are useful for deciphering chemical mechanisms, designing drugs, and other applications in which scientists need to know the shape of interacting molecules, Morris says. For example, AIDS researchers can screen potential antiviral compounds by determining which ones will cozy up to HIV proteins.