AlphaFold × Molecular Dynamics Simulation Enhances Conformational State Sampling of Proteins

Key Points

• The central aim is to explore how AlphaFold can be combined with molecular dynamics simulations to improve protein conformational sampling.
• Reviewed the synergy between AlphaFold and molecular dynamics simulations.
• Analyzed how this combination addresses prediction bias in structural states.
• Discussed efficient exploration of multiple conformational states.
• The method provides beneficial insights into mutational candidates affecting state stability.
• Enhanced sampling yields a broader range of structural states compared to traditional methods.