Chau P L, Dean P M
Department of Pharmacology, University of Cambridge, U.K.
J Comput Aided Mol Des. 1994 Oct;8(5):545-64. doi: 10.1007/BF00123665.
Electrostatic potential complementarity between ligands and their receptor sites is evaluated by the superposition of the electrostatic potential, generated by the receptor, onto the ligand potential over the ligand van der Waals surface. We would like to examine which structural factors generate this pattern of superposition. Example studies suggest that in many ligand-protein pairs, there exist principal formal charges on each molecule, largely responsible for the electrostatic potential complementarity observed. Electrostatic potential complementarity depends on the relative disposition of these principal charges and the ligand van der Waals surface. Simple mathematical models were constructed to predict the complementarity solely from structural considerations. The essential conditions for electrostatic potential complementarity were elucidated. These can be used in ligand design strategies to obtain an electrostatically optimal ligand.
通过将受体产生的静电势叠加到配体范德华表面上的配体电势上，来评估配体与其受体位点之间的静电势互补性。我们想要研究哪些结构因素会产生这种叠加模式。实例研究表明，在许多配体 - 蛋白质对中，每个分子上都存在主要形式电荷，这在很大程度上促成了所观察到的静电势互补性。静电势互补性取决于这些主要电荷与配体范德华表面的相对位置。构建了简单的数学模型，仅从结构考虑来预测互补性。阐明了静电势互补性的基本条件。这些条件可用于配体设计策略，以获得静电学上最优的配体。
