Coarse-grained BD simulation for the inhibitor XK263- HIV protease system. XK263 must rearrange in order to bind to the HIV-1 protease with semi-closed flaps.
Chang, C.E.A., Trylska J., Tozzini V. and McCammon J. A., Binding Pathways of Ligands to HIV-1 Protease: Coarse-grained and Atomistic Simulations. Chemical Biology & Drug Design.2007,69:5-13
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