Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands.

Evaluation of the protein solvent-access

Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density

✍ A. Becue; N. Meurice; L. Leherte; D.P. Vercauteren 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 352 KB

## Abstract The aim of our study is the development of a method for calculating the interface of dimerization of protein–protein complexes based on simplified medium‐resolution structures. In particular, we wished to evaluate if the existing concepts for the computation of the Solvent‐Accessible Su