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 process 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,

SUBMITTER: Lynch DL 

PROVIDER: S-EPMC12874387 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature