Investigating Peptide/RNA binding in Anti-HIV research by molecular simulations: electrostatic recognition and accelerated sampling

Studying protein/RNA binding is of great biological and pharmaceutical importance. In the past two decades, RNA has gained growing attention in biomedical and pharmaceutical research due to its key roles in gene replication and expression [1, 2]. From a pharmaceutical point of view, the advantages of targeting RNA over the conventional protein targets include slower drug-resistance development, more selective inhibition, and lower cytotoxicity. Targeting RNA is, however, more challenging than targeting proteins. Designing RNA-binding drugs is limited by the lack of medicinal chemistry studies on RNA and the poor understanding of ligand/RNA molecular recognition mechanisms...