应用ABEEM/MM模型研究甘氨酸与水的氢键作用

Study on the H-bond interaction between glycine and H_2O by ABEEM model

应用原子-键电负性均衡方法中的浮动电荷分子力场(ABEEM/MM),我们构建了1个新的甘氨酸(Glycine)-水势能函数,并将其应用到甘氨酸与水组成的二聚体的研究中.首先研究了甘氨酸单体的几何构型,构型结果与可获得的实验数据显示了很好的一致性;根据对甘氨酸中氮原子和氧原子的孤对电子电荷分布的ABEEM/MM方法分析,可以解释水与作用点形成氢键的强弱;进而研究了甘氨酸与1个水作用的结合能,ABEEM/MM模型与从头计算方法得到的结果显示了很好的一致性.表明我们势能函数的合理性以及参数的正确性.

We present a new glycine-water potential model based on the molecular force field of fluctuating charge in atom-bond electronegativity equalization method （ABEEM/MM）, which is constructed by a glycine model in conjunction with the ABEEM-7P water model. The potential was applied to study the properties of the dimer glycine （H2O）. First, we study the structure of glycine. These results are in good agreement with the experimental results. According to the study of isolated electron charge distribution of N and O atom in glycine by using ABEEM model, we can explain the intensity of the H-bond interaction. And then the interaction energies are also studied to further test the reasonableness of this potential and the correctness of the parameters of the ABEEM/MM. The results also show good consistency with those of ab initio calculations.