中文摘要：

应用ABEEMσπ方法计算了几种中性二肽分子和四肽分子的分子电负性,并计算了分子中所有位点有效电负性计算公式前两项的加和,然后分别计算了其算术平均值、几何平均值及调和平均值,与分子电负性进行了比较。通过比较发现,二肽分子与四肽分子均衡后的分子电负性与算术平均值最为接近,其相应的偏差均不超过±0.100 0eV。同时将此方法应用于PDB编码为1CRN的蛋白质,计算了其分子电负性,发现其同样与分子中所有位点的有效电负性计算公式前两项加和的算术平均值接近,偏差为-0.025 3eV。说明无论是多肽还是蛋白质分子,都可以根据分子中所有位点的有效电负性计算公式的前两项的算术平均值估算其分子电负性。

英文摘要：

ABEEMσπ method was used to calculate the electronegativity of several neutral dipeptides and tetrapeptides, then the arithmetic mean value, geometric mean value and harmonic mean value of the preceding two items added in the effective electronegativity calculation formula of all sites in molecule were calculated to compare with the molecule electronegtivity. The electronegativity of dipeptides and tetrapeptides after equilibrium was close to the arithmetic mean value mostly, its deviation was not more than ± 0. 100 0 eV. This method was applied to calculate the electronegativity of protein 1CRN downloaded in PDB, the molecule electronegativity was close to the arithmetic mean value either and the deviation was - 0. 025 3 eV. It meant that whether polypeptides or proteins, the molecule electronegativity could be estimated according to the arithmetic mean value of the preceding two items added in the effective electronegativity calculation formula of all sites in molecule.