How Anacetrapib Inhibits the Activity of the Cholesteryl Ester Transfer Protein? Perspective through Atomistic Simulations

doi:10.1371/journal.pcbi.1003987

How Anacetrapib Inhibits the Activity of the Cholesteryl Ester Transfer Protein? Perspective through Atomistic Simulations

Figure 4

Interactions between CETP and anacetrapib.

The van der Waals and electrostatic interaction energies between CETP and anacetrapib in the simulations performed for 20 (upper three rows). Additionally also the interaction energies concerning simulations L2, L4, and L5 are presented (bottom two rows). Interaction energies for the simulation S4-3nm are not presented due to small values. Interaction energies between the molecules are observable when anacetrapib enters the 1 nm cutoff region during the course of simulations.

doi: https://doi.org/10.1371/journal.pcbi.1003987.g004