"The main issue with understanding these interactions is that there is a competition between an ion binding ... like nitrate or formate, their shapes can disrupt the pocket structure, and the ...

Christopher Ingold Laboratory, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K. Thom Building, Department of Engineering ...

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcb.4c07559.