We teamed up with @xuhuihuangchem.bsky.social to perform structural modeling and substrate docking to gain insights into the beneficial mutations.

7/n

Congrats to Ashley Ogorek and @shubha-pani.bsky.social‬, who co-led this study, as well as the entire team: Eli, Jelena, Yichong, Fernando, Rachel, @xuhuihuangchem.bsky.social‬. This was a really fun collaboration with ‪@chembiobryan.bsky.social‬ - stay tuned for more to come!

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Thanks, Vince! It was great hanging out during the workshop!

MEMnets reliably identifies the slow CVs governing WW-domain folding and shows robust numerical stability in modeling the complex conformational changes of tRNA polymerase. These results highlight the power of integrating new analytical stat-mech theory with deep learning!

Capturing slow collective variables (CVs) is critical for understanding protein dynamics. When projecting high-dimensional dynamics onto reduced CVs, the memory effects will emerge. We analytically derives an upper bound of the time-integrated memory kernel of CVs using the IGME theory.

Thank you and the other organizers for putting together this wonderful workshop!

Happy Birthday to Peter!

We observed that 8OG, initially in the anti-conformation, can partially backtrack, switch to the syn-conformation, and reload into the active site - leading to the mis-incorporation of ATP.

Thanks for contributing to F@H! Our PP2A mutant simulations are ongoing, and it may still take some time for us to collect enough data for analysis.