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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Effect of Cholesterol on Membrane Dipole Potential: Atomistic and Coarse-Grained Molecular Dynamics Simulations
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Effect of Cholesterol on Membrane Dipole Potential: Atomistic and Coarse-Grained Molecular Dynamics Simulations

机译：胆固醇对膜偶极电位的影响：原子和粗粒分子动力学模拟

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摘要

The effect of cholesterol on membrane dipole potential has been the subject of a great number of experimental and theoretical investigations, but these studies have yielded different findings and interpretations at high cholesterol concentrations. This suggests that the underlying mechanism of the cholesterol effect is not well addressed. Moreover, as far as we know, none of the previously proposed coarse-grained (CG) models (including MARTINI and its improved versions) have been successfully used to probe the effect of cholesterol on membrane dipole potential, owing to either an inaccurate description of water-cholesterol electrostatics or the neglect of the contribution of cholesterol to membrane dipole potential. In our previous works, we proposed a CG model CAVS (charge attached to virtual site) for lipid and water, showing the advantage of the CAVS model in the calculations of membrane dipole potential as compared to the MARTINI model. In this work, we present the CAVS model for cholesterol in order to enable us to investigate the effect of cholesterol on membrane dipole potential at large spatial scale. Our works showed that the CAVS and CHARMM models produced similar results in the study of the effects of cholesterol on lipid bilayer structures and membrane dipole potential. In particular, by combining the CHARMM and CAVS simulations, we explicitly calculated the individual contributions of membrane components (cholesterol, water, and lipid) to membrane dipole potential at different cholesterol concentrations, and we discovered that an increase in cholesterol content would result in a nonlinear variation of the individual contributions of water and lipid with cholesterol concentration. On the other side, we observed that the individual contribution of cholesterol to membrane dipole potential would nonlinearly increase with increasing cholesterol concentration. Thus, the effect of cholesterol on membrane dipole potential is complicated owing to the different variation of individual contributions of membrane components (water, lipid, and cholesterol) with cholesterol concentration.
机译：胆固醇对膜偶极电位的影响是大量实验和理论研究的主题，但这些研究产生了在高胆固醇浓度下产生的不同发现和解释。这表明胆固醇效应的潜在机制并不良好解决。此外，据我们所知，以前提出的粗粒（CG）模型（包括Martini及其改进版本）都没有成功地探讨胆固醇对膜偶极电位的影响，因为由于不准确的描述水 - 胆固醇静电或疏忽胆固醇对膜偶极电位的贡献。在我们以前的作品中，我们提出了一种用于脂质和水的CG模型脉冲（电荷附着在虚拟部位），显示与Martini模型相比膜偶极电位计算中的CAVS模型的优势。在这项工作中，我们向胆固醇提出了CAMS模型，以便我们探讨胆固醇在大空间尺度下对膜偶极电位的影响。我们的作品表明，潮汐和魅力模型在研究胆固醇对脂质双层结构和膜偶极电位的研究中产生了类似的结果。特别地，通过组合夏状和脉模仿真，我们明确地计算了膜组分（胆固醇，水和脂质）对不同胆固醇浓度的膜偶极电位的个体贡献，我们发现胆固醇含量的增加将导致a具有胆固醇浓度的各个水和脂质各个贡献的非线性变化。在另一边，我们观察到胆固醇对膜偶极电位的个体贡献随着胆固醇浓度的增加而非线性地增加。因此，由于膜组分（水，脂质和胆固醇）与胆固醇浓度的不同变化，胆固醇对膜偶极电位的影响是复杂的。

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  • 作者

    Shen Hujun; Deng Mingsen; Wu Zhenhua; Zhang Jihua; Zhang Yachao; Gao Chengui; Cen Cao;

  • 作者单位

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

    Guizhou Univ Finance &

    Econ Sch Informat Guiyang 550025 Guizhou Peoples R China;

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

    Guizhou Educ Univ Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg Guizhou Prov Key Lab Computat Nanomat Sci 115 Gaoxin Rd Guiyang 550018 Guizhou Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学键的量子力学理论;化学;
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