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

Abstract

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… (More)
DOI: 10.1021/bi702067h

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@article{Schwab2008ComputationalSO, title={Computational study of the mechanism and the relative free energies of binding of anticholesteremic inhibitors to squalene-hopene cyclase.}, author={Fabienne Schwab and Wilfred F van Gunsteren and Bojan Zagrovic}, journal={Biochemistry}, year={2008}, volume={47 9}, pages={2945-51} }