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We studied the Influence of Mg 2+ ions on binding modes of HIV-1 integrase (IN) with thiazolothiazepine (THI) inhibitor by molecular simulation. The results in this work show that the binding process of THI and IN can be divided into two phases, the docking phase and the molecular dynamics (MD) phase. Docking results show that Mg 2+ ions, the cofactors of HIV-1 IN in vivo, can remarkably...
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