Weighted Ensemble Simulations Reveal Novel Conformations and Modulator Effects in Hepatitis B Virus Capsid Assembly
Diane L. Lynch, Anna Pavlova, Zixing Fan, James C. Gumbart
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.
Journal of Chemical Theory and Computation · Nov 25, 2025Peer-reviewedBiophysics