Zauhar R J, Morgan R S
J Mol Biol. 1985 Dec 20;186(4):815-20. doi: 10.1016/0022-2836(85)90399-7.
A general methodology is developed for the rigorous computation of the electrostatic potential for a protein of arbitrary shape, assuming the presence of linear dielectric media. The theory proceeds by considering the distribution of induced polarization charge at the dielectric interface, rather than by attempting a direct solution of Poisson's equation (as in the finite-difference approach of Warwicker & Watson). The method is applied to a study of two-dimensional model proteins, where it is shown that the presence of a cleft is associated with a region of relatively high potential in the solvent medium. The results of a preliminary calculation in three dimensions for the protein lysozyme are also discussed; again, a region of enhanced potential is observed near the cleft at the active site. Our computational evidence supports the suggestion of Warwicker & Watson that clefts are associated with important electrostatic effects.
开发了一种通用方法，用于在存在线性介电介质的情况下，对任意形状蛋白质的静电势进行严格计算。该理论通过考虑介电界面处感应极化电荷的分布来进行，而不是像Warwicker和Watson的有限差分方法那样直接求解泊松方程。该方法应用于二维模型蛋白质的研究，结果表明，裂缝的存在与溶剂介质中相对高电势的区域相关。还讨论了对溶菌酶进行三维初步计算的结果；同样，在活性位点的裂缝附近观察到电势增强的区域。我们的计算证据支持了Warwicker和Watson的观点，即裂缝与重要的静电效应有关。
