Computational study of the mechanism and the relative free energies of binding of anticholesteremic inhibitors to squalene-hopene cyclase.

The prokaryotic monotopic membrane protein squalene-hopene cyclase (SHC) is homologous to a human enzyme responsible for cholesterol formation. Using molecular dynamics in explicit water, a single monomer of SHC was simulated using the GROMOS 45A3 force field, once in complex with an inhibitor and once in an uncomplexed form. The protein exhibits… CONTINUE READING