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本文对由五十六个水分子包围一个中性的丙氨酸分子所构成的分子集团做了MC模拟计算。求出了水—水和氨基酸—水的平均相互作用能。将丙氨酸分子周围的空间划分为三个区域——羧基区、氨基区和甲基区。分别以羧基碳、氨基氮和甲基碳作为中心原子,统计了各区中水—水和水—氨基酸相互作用能随着水分子中的氧原子和该区中心原子的距离而改变的函数,各区中水分子偶极矩的取向关联函数以及水分子中氧原子和氢原子的径向分布函数。此外,还计算了各区第一个水化层的水分子数和整个丙氨酸分子第一个水化层的水分子数。
In this paper, a MC simulation was performed for the molecular group consisting of a neutral alanine molecule surrounded by 56 water molecules. The average interaction energy of water-water and amino acid-water was calculated. The space surrounding the alanine molecule is divided into three regions - the carboxyl region, the amino region and the methyl region. The carboxyl carbon, amino nitrogen and methyl carbon were taken as the central atom. The water-water and water-amino acid interactions in each region were calculated as a function of the distance between the oxygen atom in the water molecule and the central atom in the region. Orientation Correlation Function of Water Molecule Dipole Moment and Radial Distribution Function of Oxygen and Hydrogen in Water. In addition, the number of water molecules in the first hydration layer and the number of water molecules in the first hydration layer of the entire alanine molecule were also calculated.