Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

Autor: Aspelin, Vidar, Lidskog, Anna, Solano Arribas, Carlos, Hervø-Hansen, Stefan, Stenqvist, Björn, Chudoba, Richard, Wärnmark, Kenneth, Lund, Mikael

Publikováno v: Journal of the American Chemical Society; February 2022, Vol. 144 Issue: 7 p2921-2932, 12p

Experimental and Computational Models for Side Chain Discrimination in Peptide-Protein Interactions.

Autor: Lidskog A; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Dawaigher S; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Solano Arribas C; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Ryberg A; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Jensen J; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Bergquist KE; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Sundin A; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden., Norrby PO; Data Science & Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Gothenburg, Sweden., Wärnmark K; Centre for Analysis and Synthesis, Department of Chemistry, Lund University, P. O Box 124, S-221 00, Lund, Sweden.

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2021 Jul 26; Vol. 27 (42), pp. 10883-10897. Date of Electronic Publication: 2021 Jun 25.