How Anacetrapib Inhibits the Activity of the Cholesteryl Ester Transfer Protein? Perspective through Atomistic Simulations
Figure 5
Free energy profiles of anacetrapib and cholesteryl ester.
Free energy profiles of the umbrella sampling simulations. Both A) anacetrapib and B) cholesteryl ester were pulled out from the structure of CETP through the N-terminal tunnel opening to the water phase. CETP residues Cysh9, Arg10, Ile11, and Thr12 were used as the reference pull group due to their parallel alignment with the N-terminal tunnel opening.