Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects

Charge optimization of the interface bet

Charge optimization of the interface between protein kinases and their ligands

✍ Peter A. Sims; Chung F. Wong; J. Andrew McCammon 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 301 KB

## Abstract Examining the potential for electrostatic complementarity between a ligand and a receptor is a useful technique for rational drug design, and can demonstrate how a system prioritizes interactions when allowed to optimize its charge distribution. In this computational study, we implement