Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine
2018; Royal Society of Chemistry; Volume: 9; Issue: 10 Linguagem: Inglês
10.1039/c7sc04905f
ISSN2041-6539
AutoresKiran Kumar, Shin M. Woo, T.K. Siu, Wilian A. Cortopassi, Fernanda Duarte, Robert S. Paton,
Tópico(s)Computational Drug Discovery Methods
ResumoThe interactions of neutral aromatic ligands with cationic arginine, histidine and lysine amino acid residues have been studied with ab initio calculations, symmetry adapted perturbation theory (SAPT), and a systematic meta-analysis of X-ray structures.
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