论文部分内容阅读
在启发式亲脂势HMLP(heuristicmolecularlipophilicitypotential)的基础上提出了分子、分子片段和原子的亲水指标和亲脂指标.计算出了20个天然氨基酸侧链的亲水、亲脂指标和亲水、亲脂表面积,并用线性自由能函数表达氨基酸侧链的溶剂化自由能,?Gsol,=b0+b1Li+b2Hi+b3Si+b4Si.应用线性自由能函数和氨基酸侧链的亲水和亲脂!+-i指标,计算了20个氨基酸残基的3种相转移自由能(蒸气-水、蒸气-正辛醇、正辛醇-水)和正辛醇-水分配系数logPow,取得了与实验值高度一致的良好效果.HMLP的亲水和亲脂指标是HMLP的指标化,扩展了这一方法的使用范围.氨基酸侧链的亲水、亲脂指标和线性自由能函数有望用于生物大分子受体与配体的结合自由能的估算、蛋白质的结构与功能、蛋白-蛋白相互作用和识别的研究.
On the basis of heuristic molecular lipophilicity potential (HMLP), the hydrophilic index and lipophilic index of molecules, molecular fragments and atoms were proposed, and the hydrophilic and lipophilic indexes of the 20 natural amino acids were calculated. And the free energy of solvation of the amino acid side chain is expressed by the linear free energy function, using the linear free energy function and the hydrophilic and lipophilic side chains of amino acids + - i Index, calculated 20 amino acid residues of the three kinds of phase transfer free energy (steam - water, steam - n-octanol, n-octanol - water) and octanol - water partition coefficient logPow, obtained with the experimental values are consistent Good effect.HMLP hydrophilic and lipophilic indicators of HMLP index, expanding the scope of this method.Amino acid side chains of hydrophilic, lipophilic indicators and linear free energy function is expected to be used for biological macromolecular receptors and with Estimating the Free Energy of Binding, Structure and Function of Proteins, Protein-Protein Interactions and Recognition.