RNAHIV

Abstract

RNA is a potentially very attractive target for pharmaceutical intervention against infectious diseases, yet standard computational approaches are ineffective because docking procedures have limited success in predicting the poses and the relative potency of ligands binding to it. Here we will use advanced and innovative computational approaches, based on the metadynamics method, to address this fundamental issue in the context of anti-HIV drug discovery. Based on our calculations, we will be able to design new ligands targeting viral RNA, which will be then tested experimentally. This work seeks to establish a new and powerful protocol for the computer-aided ligand design targeting RNA.