BiophysicsbioRxiv
Combining free energy simulations and NMR chemical-shift perturbation to identify transient cation-π contacts in proteins
A. A. O. Reis, R. S. R. Sayegh, S. R. Marana, G. M. Arantes
The paper identifies transient cation-π contacts in proteins using free energy simulations and NMR chemical shift perturbations, finding two significant interactions in Cdc25B.
DOI 10.1021/acs.jcim.9b00859