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Computer simulation hints at new HIV drug target

uter program to block the flaps from opening by expanding the gap between "ear" and "cheek." A new type of drug that binds there and controls flap motion could enhance the ability of the current protease inhibitors to bind to the active site, or it could offer a new way of inhibiting protease activity from afar by itself, Perryman suggested.

Now that he can prevent the simulated flaps from opening by using an artificial force, Perryman and co-author Jung-Hsin Lin of National Taiwan University hope to discover and develop real compounds that can regulate flap motion in this manner. Lin is currently assembling a team of researchers for this project. In the meantime, while Perryman is completing a postdoctoral fellowship, he is learning about protein engineering with Mayo, so that he can apply it to the design of therapeutic proteins as well as biomolecular electronics devices.


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Source:Howard Hughes Medical Institute


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