The splendid computational success of AlphaFold and RoseTTAFold in solving the 60-year-old problem of protein folding raises an obvious question: what new avenues should structural biology explore? We propose a strong pivot toward the goal of reading mechanism and function directly from the amino acid sequence. This ambitious goal will require new data analytical tools and an extensive database of the atomic-level structural trajectories traced out on energy landscapes as proteins perform their function.
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Acknowledgements
We acknowledge valuable discussions with past and present members of the University of Wisconsin Milwaukee data science group. The development of underlying techniques was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, under award DE-SC0002164 (underlying dynamical techniques) and by the US National Science Foundation under awards STC-1231306 (underlying data analytical techniques) and DBI-2029533 (underlying analytical models).
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Ourmazd, A., Moffat, K. & Lattman, E.E. Structural biology is solved — now what?. Nat Methods 19, 24–26 (2022). https://doi.org/10.1038/s41592-021-01357-3
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DOI: https://doi.org/10.1038/s41592-021-01357-3
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