Zhi-Xue Bai

Recovering Small Molecule Ligand—RNA Binding Pocket Binding Modes and Exploring Potential Binding Pathways Using Metadynamics

Understanding how an RNA recognizes small molecule ligands is crucial for pharmaceutical research. Molecular dynamics (MD) simulations can potentially reveal this process in atomistic detail. However, simulations frequently fail should energy barriers along the pathway prove to be insurmountably high on the simulation...