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Cover Feature: Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions (Chem. Eur. J. 42/2021)
Author(s) -
Lidskog Anna,
Dawaigher Sami,
Solano Arribas Carlos,
Ryberg Anna,
Jensen Jacob,
Bergquist Karl Erik,
Sundin Anders,
Norrby PerOla,
Wärnmark Kenneth
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202101596
Subject(s) - cover (algebra) , side chain , feature (linguistics) , polar , chemistry , computational chemistry , density functional theory , molecular dynamics , peptide , chain (unit) , statistical physics , physics , engineering , organic chemistry , quantum mechanics , biochemistry , philosophy , polymer , mechanical engineering , linguistics
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).