Paper Citing NAMD - Abstract
Jenwitheesuk, E.; Samudrala, R.
Virtual screening of HIV-1 protease inhibitors against human cytomegalovirus protease using docking and molecular dynamics
AIDS, 19:529-531, MAR 25 2005
The clearance of cytomegalovirus viraemia in HIV-1-infected patients may partly result from the inhibition of cytomegalovirus protease by HIV-1 protease inhibitors contained in highly active anti-retroviral therapy. We used a computational method to calculate the binding affinity of six HIV-1 protease inhibitors to cytomegalovirus protease based on its X-ray crystallography structure. The calculations showed that amprenavir and indinavir occupy the substrate-binding site of the cytomegalovirus protease with high affinity, and may be implicated in alleviating cytomegalovirus infection.
