Research Summary

Selected Publications

• 1. Picard, L.-P.; Orazietti, A.; Tran, D. P.; Tucs, A.; Hagimoto, S.; Qi, Z.; Huang, S. K.; Tsuda, K.; Kitao, A.; Sljoka, A.; Prosser, R. S.
  "Balancing G Protein Selectivity and Efficacy in the Adenosine A2A Receptor."
  Nature Chemical Biology 2024. doi: 10.1038/s41589-024-01682-6.
• 2. Kozome, D.; Sljoka, A.; Laurino, P.
  "Remote Loop Evolution Reveals a Complex Biological Function for Chitinase Enzymes beyond the Active Site."
  Nature Communications 2024, 15 (1), 3227. doi: 10.1038/s41467-024-47588-8.
• 3. Huang, S. K.; Picard, L.-P.; Rahmatullah, R. S. M.; Pandey, A.; Van Eps, N.; Sunahara, R. K.; Ernst, O. P.; Sljoka, A.; Prosser, R. S.
  "Mapping the Conformational Landscape of the Stimulatory Heterotrimeric G Protein."
  Nature Structural & Molecular Biology 2023, 30 (4), 502–511. doi: 10.1038/s41594-023-00957-1.
• 4. Terayama, K.; Osaki, Y.; Fujita, T.; Tamura, R.; Naito, M.; Tsuda, K.; Matsui, T.; Sumita, M.:
  "Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules."
  J. Chem. Theory Comput. 2023, acs.jctc.3c00764. doi: 10.1021/acs.jctc.3c00764.
• 5. Ishida, S.; Aasawat, T.; Sumita, M.; Katouda, M.; Yoshizawa, T.; Yoshizoe, K.; Tsuda, K.; Terayama, K.:
  "ChemTSv2: Functional Molecular Design Using de Novo Molecule Generator."
  WIREs Computational Molecular Science 2023, 13 (6), e1680. doi: 10.1002/wcms.1680.
• 6. Sumita, M.; Terayama, K.; Suzuki, N.; Ishihara, S.; Tamura, R.; Chahal, M. K.; Payne, D. T.; Yoshizoe, K.; Tsuda, K.:
  "De Novo Creation of a Naked Eye–Detectable Fluorescent Molecule Based on Quantum Chemical Computation and Machine Learning."
  Science Advances 8 (10), eabj3906. doi: 10.1126/sciadv.abj3906.
• 7. Saito, Y.; Oikawa, M.; Sato, T.; Nakazawa, H.; Ito, T.; Kameda, T.; Tsuda, K.; Umetsu, M.:
  "Machine-Learning-Guided Library Design Cycle for Directed Evolution of Enzymes: The Effects of Training Data Composition on Sequence Space Exploration."
  ACS Catal. 2021, 11 (23), 14615–14624. doi: 10.1021/acscatal.1c03753.
• 8. Huang, S. K.; Pandey, A.; Tran, D. P.; Villanueva, N. L.; Kitao, A.; Sunahara, R. K.; Sljoka, A.; Prosser, R. S.
  "Delineating the Conformational Landscape of the Adenosine A2A Receptor during G Protein Coupling."
  Cell 2021, 184 (7), 1884-1894.e14. doi: 10.1016/j.cell.2021.02.041.

Recent Research Results

• 

  Jun. 7, 2022
  Fluorescent molecules revealed by quantum chemistry and machine learning

• 

  Aug. 7, 2020
  Machine learning helps find materials that buck the trend

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