HIV/AIDS

Studies from G. Singh and co-authors have provided new information about HIV/AIDS

Published in AIDS Weekly, December 8th, 2008

"The necessity of understanding the detailed mechanism of flap dynamics in designing HIV-1 protease inhibitors is immense. Crystal structures have provided us with a static overview of various conformations of the enzyme, but the existence of strong interplay among various conformations came to the fore only after dynamics studies," scientists in Madras, India report.

"Here we elucidate the mechanistic aspects of HIV-1 protease flap closing upon binding inhibitors using all-atom molecular dynamics simulations. The unrestrained simulations reproduced not only the correct inhibitor-bound protease closed structures but also the structural water molecule which is seen in...

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Source: AIDS Weekly (2008-12-08)

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