Electrostatic Force Details

Abstract

In Section 3.3, we introduced some basic electrostatic interactions. Here we look at electrostatic interactions in more detail. Our objective is to understand the expected configuration of interacting charged and polar sidechains with each other and with other entities such as ions and polar groups in drugs. We make the assumption that the minimum energy configuration will be informative. Since we cannot know what the global electrostatic environment will be in general, we use local electrostatic energy as the quantity to be minimized. The resulting configurations provide only a guide to what we might expect in practice, but we will see that there are some surprising results.