Theoretical Study on Electron Transfer Matrix Element in Oxidation of α—Amino Carbon—Centered Radical by O2

As a successive work of our previous paper,^1the electron transfer matrix element(Vrp)in the oxidation of the simplified model molecule of α-amino carbon-centered radical by O2 has been investigated with ab initio calculation at the level of UHF/6-31 G**.Based on the optimized geometries of the reactgant and the ion-pair complex obtained previously,the reaction heat and the iuner reorganization energy have been obtained by constructing the potential energy curves of reactant and product states considering the solvent effect with the conductor-like screening model(COSMO).The solvent reorganization energy has been estimated using Lippert-Mataga relationship.The calculated results show that the value of Vrp is several times larger than that of RT,which means that the model reaction is an adiabatic one.Theoretical investigation indicates that the solvent effect on the direct electron transfer (ET) process of oxidation of α-amino carbon-centered radical by oxygen is remarkable.     

应用MM/PBSA方法研究CDK2活性口袋内溶剂水分子对CDK2-配体结合自由能的影响

应用MM/PBSA方法研究了CDK2活性口袋内溶剂水分子对CDK2-配体结合自由能的影响. 结果表明, 活性口袋内溶剂水分子对CDK2-配体相互作用自由能有一定的贡献, 其贡献的大小随配体不同而有所差异, 导致这种差异的主要原因是活性位点内溶剂水分子与蛋白残基和配体之间形成了不同的氢键相互作用网络.     

药物分子胎盘屏障渗透的支持向量回归模型

药物分子透过胎盘屏障进入胎儿体内可能对胎儿造成不良影响,在临床及药物研发中评估药物分子的胎盘屏障渗透能力,对于保护受孕期的妇女以及胎儿,都有着十分重要的作用.本文使用了组合的遗传算法-共轭梯度-支持向量回归(GA-CG-SvR)方法,建立了一个药物分子胎盘屏障渗透的预测模型.对于所建模型,使用5重交叉验证和独立测试集方...