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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Oxidation of Cholesterol Does Not Alter Significantly Its Uptake into High-Density Lipoprotein Particles
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Oxidation of Cholesterol Does Not Alter Significantly Its Uptake into High-Density Lipoprotein Particles

机译:胆固醇的氧化不会显着改变其对高密度脂蛋白颗粒的吸收

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摘要

Using replica exchange umbrella sampling we calculated free energy profiles for uptake of cholesterol and one of its oxysterols (7-ketocholesterol) from an aqueous solution into a high-density lipoprotein particle. These atomistic molecular dynamics simulations show that both sterols are readily taken up from the aqueous solution with comparable free energy minima at the surface of the particle of -17 kcal/mol for cholesterol and -14 kcal/mol for 7-ketocholesterol. Moreover, given its preferred position at the particle surface, 7-ketocholesterol is expected to be able to participate directly in biological signaling processes.
机译:使用仿制交换伞采样,我们计算了从水溶液到高密度脂蛋白颗粒中胆固醇及其一种氧固醇(7-酮胆固醇)摄取的自由能曲线。这些原子分子动力学模拟表明,两种固醇很容易从水溶液中吸收,胆固醇表面的自由能极小,胆固醇为-17 kcal / mol,7-酮胆固醇为-14 kcal / mol。而且,鉴于其在颗粒表面的优选位置,预期7-酮胆固醇能够直接参与生物信号传导过程。

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