谷胱甘肽分子伞的构象分析及VolSurf表征

使用分子动力学模拟迟火和半经验AMl方法对谷胱甘肽分子伞进行了构象分析 ，结果表明，真空下屏蔽构象和暴露构象的最低能量值相差很小(26.00kJ/mol)。 考虑溶剂效应后，屏蔽构象的能量值最高，暴露构象的能量值最低。屏蔽构象的能 量最低值高于暴露构象的能量最低值89.24kJ/mol，从理论上解释了谷胱甘肽分子 伞在水溶液中呈现暴露构象的原因。利用VolSurf参数分析了分子伞以屏蔽构象穿 透磷脂双分子层的影响因素，结果表明屏蔽构象较小的两亲矩及较大的分子褶皱程 度是其能够穿透细胞膜的主要影响因素，与构象的绝对疏水区域无关。

Conformational Analysis and VolSurf Characterization of Glutathione Molecular Umbrella

Conformational analysis of glutathione molecular umbrella was performed with molecular dynamics simulated annealing and semi empirical AM1 methods. The results show that the difference of the lowest energy values in vacuum between exposed and shielded conformations is small (26.00 kJ/mol). When solvent effect is included, the energy of the shielded conformation is highest and the exposed conformation lowest. The lowest energy of the shielded conformation is higher than the lowest energy of the exposed conformation by 89.24 kJ/mol. This point accounts for why the exposed conformation of glutathione molecular umbrella exists in water. The influencing factors that glutathione molecular umbrella penetrates lipid bilayers with the shielded conformation were analyzed with VolSurf parameters. The results show that the major influencing factors are smaller amphiphilic moment and larger molecular rugosity of the shielded conformation, which are independent of definite hydrophobic regions of the conformation.