Weighted Ensemble Simulations Reveal Novel Conformations and Modulator Effects in Hepatitis B Virus Capsid Assembly.

ABSTRACT: Molecular dynamics (MD) simulations provide a detailed description of biophysical processes allowing mechanistic questions to be addressed at the atomic level. The promise of such approaches is partly hampered by well known sampling issues of typical simulations, where time scales available are significantly shorter than the process of interest. For the system of interest here, the binding of modulators of Hepatitis B virus capsid self-assembly, the binding site is at a flexible protein-protein interface. Characterization of the conformational landscape and how it is altered upon ligand binding is thus a prerequisite for a complete mechanistic description of capsid assembly modulation. However, such a description can be difficult due to the aforementioned sampling issues of standard MD, an

SUBMITTER: Lynch DL 

PROVIDER: S-EPMC11957032 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature