| MONTE CARLO SIMULATION ON AQUEOUS SOLUTION OF BIOLOGICAL MOLECULES——ALANINE SOLUTION |
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| 引用本文： | 倪向善,陈润生,石秀凡.MONTE CARLO SIMULATION ON AQUEOUS SOLUTION OF BIOLOGICAL MOLECULES——ALANINE SOLUTION[J].中国科学B辑(英文版),1985(8). |
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| 作者姓名： | 倪向善 陈润生 石秀凡 |
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| 作者单位： | Institute of Biophysics，Academia Sinica，Beijing，Institute of Biophysics，Academia Sinica，Beijing，Kunming Institute of Zoology，Academia Sinica |
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| 摘 要： | The Monte Carlo simulation is performed for a cluster consisting of a neutral alanine molecule surrounded by 56 water molecules. The average water-water and alanine-water interaction energies are found. The space surrounding the alanine molecule is divided into three regions, where the central atoms are C' atom for the earboxyl group region, N atom for the amino group region and C~β atom for the methyl group region. The water-water and water-alanine interaction energies as functions of the distance between the oxygen atom in a water molecule and the central atom in each region are calculated. In each region the orientational correlation function for the dipole moments of water molecules, the radial distribution function for the oxygen and hydrogen atoms of water molecules are evaluated. In addition, the numbers of water molecules in the first solvation shells of each region and of entire alanine molecule are also counted.
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