Zixing Fan

The paper identifies ligands that bind beyond a known hydrophobic pocket at the HBV core protein interface using molecular dynamics and fragment mapping.

The paper uses Weighted Ensemble simulations to study Hepatitis B virus capsid assembly, revealing new conformations and modulator effects not accessible via standard MD simulations.

This paper uses machine learning to classify molecular dynamics simulations of viral capsid assembly intermediates, distinguishing between apo and CAM-bound states with high accuracy.