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Ran into Shane Parker - now an assistant professor at CWRU Chemistry and a former member of the Northwestern Chemistry Theory Floor at the 54th MWTCC.

Our group had a great time at MWTCC in UW–Madison (mwtcc54.chem.wisc.edu) last week! Undergraduate student Peter and graduate students Abdelrahman and Donna presented posters. Our rising second-year graduate student James gave a talk, for which he received an award!

Check out some photos from the award session of the 54th MWTCC! Congrats to all the winners!

Is it even summer if Micheline Soley and I are not hanging out somewhere! Thanks to Yang Group and TCI UW-Madison too for the very well organized MWTCC. I declare our mini Yale Chemistry reunion a success!

A new preprint led by Yunrui Qiu! Using IGME non-Markovian models, we identified non-canonical PPIs between KRAS and VHL for PROTAC design. A top-ranked PPI aligns well with a co-crystal structure from an experimentally designed PROTAC with potent efficacy! go.shr.lc/3yUU6dz

Congratulations to the nine UW–Madison projects chosen for round 4 of #ResearchForward! #WisconsinInnovates research.wisc.edu/nine-projects-…

Congratulations to TCI Director, Professor Xuhui Huang, and the team for winning a Research Forward award!

Congratulations, Clark Landis, on your well-deserved retirement! Your dedication to advancing chemistry and everything you've given to this university will always be remembered. Thank you for everything! #Retirement #Congratulations #UWChem

Professor Sam Gellman takes over as department chair on July 1st. #UWChem #Chemistry #UWMadison

Had a fantastic group retreat yesterday! 😀 We had productive talks on science, self-reflection, and group expectations, plus a fun garden tour! Looking forward to diving into exciting research in the upcoming academic year! 📷🌟🎉

Congrats to TCI alumna Prof. Yu-Shan Lin on being named Chair of the Chemistry Department at Tufts University! Yu-Shan earned her Ph.D. from UW-Madison under Jim Skinner's supervision! Yu-Shan Lin UW-Madison Chemistry chem.tufts.edu/people/faculty…

Congrats to Yiwen Wang from Yang's group at TCI on winning the prestigious MolSSI Software Fellowship! Way to go! Yang Group UW-Madison Chemistry

Prof. Yi Wang CUHK, will be visiting TCI and delivering a seminar on Wed, July 31, at 11am (CT) in Room 8335, hosted by Xuhui Huang on "Exploring hydrogel dynamics and a pore forming toxin structure via molecular dynamics simulations" tci.chem.wisc.edu/2024/07/26/tci…

Congratulations to Prof. Giulia Galli from UChicago Pritzker School of Medicine UChicago Chemistry Argonne National Lab on being awarded the 2024-25 Joseph O. Hirschfelder Prize in Theoretical Chemistry! Prof. Galli will visit UW-Madison UW-Madison Chemistry to present two seminars and receive the award on 09/30 and 10/1.

Congratulations to #UWMadisonChem winners of the PPG travel grants for a scientific conference. Brenna Bierman – Rhodes Group Harrison Esterly – Zanni Group Willa Mihalyi-Koch – Jin Group Irene Stoutland – Blackwell Group Brittany Trinh – Boydston Group Philip Zhou – Stahl Group

Our preprint on MEMnets is out! Its key innovation lies in optimizing CVs of biomolecular dynamics by minimizing time-integrated memory kernels via parallel encoder neural networks. It is effective at identifying meaningful slow CVs and robust in training! chemrxiv.org/engage/chemrxi…

We extend our IGME theory from discrete state models to continuous CVs, and analytically derive an upper bound for the time-integrated memory kernels associated with each CV, which is then used as the loss function for MEMnets.

MEMnets-derived CVs reveal the molecular mechanisms driving complex RNAP’s loading gate opening. MEMnets outperform SRVs by offering more robust convergence during training, eliminating the need for stopping criteria or overfitting prevention techniques!

#UWMadison is the top public university in the nation, according to Washington Washington Monthly, boosted by strong scores in metrics measuring a school’s contribution to the public good. Say it loud, say it proud: On, Wisconsin! news.wisc.edu/washington-mon…

Big congrats to Yunrui Yunrui Qiu for giving an outstanding Ph.D. thesis defense talk yesterday and passing with flying colors! 🎉 Our group’s 1st Ph.D. graduate from TCI UW-Madison UW-Madison Chemistry and 18th overall. Wishing you all the best in your postdoc journey with Pratyush Tiwary!