A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft


The relative energy between two different protonation sites of the Asp25' catalytic site residue is computed and analyzed for various HIV-1 Protease/inhibitor complexes and compared to the wild-type structure. By comparing calculations of negatively charged fragments of gradually increasing size up to 105 atoms we show that correct modeling of the HIV-1… (More)
DOI: 10.1002/jcc.10176


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