January 26, 2024

[Press Release]Molecular Simulation × AI Reveals Unresolved Structure of Transporter Protein

Release Summary

A team of researchers including Associate Professor Keiichi OKAZAKI, the Graduate University for Advanced Studies, SOKENDAI successfully predicted an unresolved conformation of the oxalate transporter and critical amino acid residues that promote its conformational change by using molecular dynamics simulation and AlphaFold2, the structure prediction AI. This approach, which combines molecular dynamics simulation and structure prediction AI, can be applied to structural studies of various transporter proteins.

Information of the paper


  • Authors:Jun Ohnuki, Titouan Jaunet-Lahary, Atsuko Yamashita, and Kei-ichi Okazaki
  • Journal Name: The Journal of Physical Chemistry Letters
  • Journal Title: “Accelerated Molecular Dynamics and AlphaFold Uncover a Missing Conformational State of Transporter Protein OxlT”
  • DOI:10.1021/acs.jpclett.3c03052

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