一种计算蛋白质可及表面面积的解析近似方法

介绍了一种新的可及表面面积近似计算的解析方法。文中通过统计处理导出了一种可及表面面积的表达式，在该表达式中，可及表面面积作为原子对或残基对之间距离的函数。这一函数不仅可以方便地用来计算多种蛋白质可及表面面积及亚基间相互接触时所埋藏的面积，而且该函数可被求导，这就开辟了一条可及性（Ａｃｃｅｓｓｉｂｉｌｉｔｙ）测定的新途径。

Analytical Approximation to the Accessible Surface Area of Proteins

Abstract s:We propose an analytical substitute to the geometrical construction that is commonly used in calculating the protein surface area that is accessible to the solvent. A statistical approach leads to an expression of accessible surface areas as a function of distances between pairs of atomsor of residues in the protein, structure assuming only that these atoms or residues are randomly distributed in space but rot penetrating each other. This function gives good estimates of the accessible surface area and of the area buried insubunit contacts for a number of proteins. Its evaluation is very fast,and the function can be differentiated, which opens the way to new applications of accessibility measuremnts in the study of proteins. As an example we show that the presence of domains is easily detecteel by anautomatic procedure based on surface areas only.