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Molecular simulation AI tool reveals unresolved structure of transporter protein (phys.org)

TLDR; Summary

- Researchers have discovered a previously unknown conformational state of the transporter protein OxlT, which is crucial in preventing kidney stone formation. - The discovery was made using advanced computational methods, including molecular simulation and AI tools. - OxlT plays a vital role in managing oxalate levels in the human body, and understanding its function is important for preventing kidney stones. - The study identified the inward-open conformation of OxlT, which revealed its preference for binding to formate rather than oxalate. - The research also identified specific amino acid residues that are critical for this conformational transition, which could have broader implications for understanding protein dynamics. - The methodology and insights obtained from this study can be applied to explore the dynamics of other proteins, particularly transporter proteins targeted by therapeutic drugs. - The combination of computational biology and machine learning shows promise in unlocking biological mysteries and advancing biomedical research.