How Anacetrapib Inhibits the Activity of the Cholesteryl Ester Transfer Protein? Perspective through Atomistic Simulations
Figure 2
Initial configurations of the simulated systems.
Starting configurations of the A)–E) longer 200 ns atomistic simulations as well as the F)–M) free energy calculations where DOPCs are presented as gray stick models, CEs as cyan spheres and anacetrapibs as red stick models. For clarity, the starting configurations of the 20 ns atomistic simulations are not presented.