Cover Feature: Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions (Chem. Eur. J. 42/2021)

Abstract

A model system to study interactions between aromatic cavities and non‐polar side chains was developed and studied by different NMR methods, where a weak but evident side‐chain discrimination was observed. The experimental quantitative and qualitative data was used to evaluate different computational methods, with the conclusion that, for this system, molecular mechanics gave more accurate results than density functional theory calculations. More information can be found in the Full Paper by P.‐O. Norrby, K. Wärnmark, et al. (DOI: 10.1002/chem.202100890).