Decoding the enigma of RNA–protein recognition: quantum chemical insights into arginine fork motifs

. Furthermore, we found a direct correlation between Arg forks' interaction energies and the number of phosphates involved, which is more delicately modulated by other factors, like the types of hydrogen bonds and cation-π interactions that constitute the Arg fork. Additionally, we observed a positive correlation between the average interaction energies of Arg forks and the frequency of their occurrence in available crystal structures. At the broader level, this work establishes the groundwork for more precise modeling and understanding of RNA-protein interfaces, which could have potential implications in advancing the knowledge of biomolecular recognition patterns.