蛋白质中原子与基团的可及性的一种新计算方法及其应用

A NEW CALCULATION METHOD OF ACCESSIBLE SURFACE AREA OF ATOMS AND GROUPS IN PROTEIN

实现了一种新的蛋白质中原子层次可及面积的计算方法－Ｍｏｎｔｅ－Ｃａｒｌｏ模拟方法。计算了溶菌酶各个原子与功能基团的可及性，并应用于蛋白质结构和功能的研究中。使得对蛋白质性能的预测更准确，提供了一种对蛋白质结构和功能研究的新思路。

All atoms' solvation accessible surface area of the ionizable residues in Lysozyme were calculated and analyzed by using the Monte-Carlo simulation method, and were applied to study the relation between structure and function of protein. More prcise results were achieved in predicting the function of protein. The work is valuable to protein engineering and molecular designing.