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. 2011 Mar 24;7(3):e1002020. doi: 10.1371/journal.pcbi.1002020

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López et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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Using the umbrella sampling method, cholesterol was slowly extracted into a CD dimer adsorbed on the cholesterol monolayer. The reaction coordinate represents the distance between the centers of mass of the cholesterol and the cholesterol monolayer. A small activation barrier at the beginning of the process is noticeable (state A). As the reaction coordinate increases, the free energy is lowered by the encapsulation of cholesterol inside the CD dimer. Beyond a distance of 0.7 nm, the energy drops even further due to the tilting of the whole complex. The lowest free energy (−28 kJ ) is found for the complex laying parallel to the surface (state B). Pulling cholesterol further away from the monolayer forces the complex back toward an upright orientation (state C) with an associated increase of the free energy by 11 kJ . The energy difference between state A and C, corresponding to the direct extraction of cholesterol, is −17 kJ .

Inline graphic — Using the umbrella sampling method, cholesterol was slowly extracted into a CD dimer adsorbed on the cholesterol monolayer. The reaction coordinate represents the distance between the centers of mass of the cholesterol and the cholesterol monolayer. A small activation barrier at the beginning of the process is noticeable (state A). As the reaction coordinate increases, the free energy is lowered by the encapsulation of cholesterol inside the CD dimer. Beyond a distance of 0.7 nm, the energy drops even further due to the tilting of the whole complex. The lowest free energy (−28 kJ ) is found for the complex laying parallel to the surface (state B). Pulling cholesterol further away from the monolayer forces the complex back toward an upright orientation (state C) with an associated increase of the free energy by 11 kJ . The energy difference between state A and C, corresponding to the direct extraction of cholesterol, is −17 kJ .