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Congratulations to Bojun, Siqin, Jordan, and Mingyi on publishing MEMnets in Nature Computational Science! MEMnets is a deep learning framework for coarse-graining protein dynamics, driven by a new statistical mechanics theory to minimize memory kernels. …

Congratulations to Jordan Boysen on winning the 2025 ACS Division of Physical Chemistry Undergraduate Award!

Congratulations to Bojun Liu from our group on winning the APL Computational Physics Best Poster Award at the 55th Midwest Theoretical Chemistry Conference (MWTCC55)! 

Our group has been awarded a new NSF grant from Division of Chemistry to develop a polarizable 3DRISM implicit solvent model for AMOEBA solutes to enable efficient and accurate RNA simulations!

Congratulations to Bojun, Jordan, and Ilona on publishing the TS-DAR method in Nature Communications! Many thanks as well to our collaborators, Prof. Sharon Li and Xuefeng. The TS-DAR method simultaneously identifies transition states across multiple …

We’re excited to welcome 3 new graduate students: Chengwei Dong (Chemistry, B.S. from Peking U.), Peter Swanson (Chemistry, B.S. from UNE, jointly supervised with Arun Yethiraj), and Andres Lira (Biophysics, B.S. from UC Davis, jointly …

Our lab (PI) receive a Research Forward award for funding our development of a chemical feature-based Transformer platform to predict molecular glues! Excited to collaborate with Prof. Sharon Li (UW-Madison, CS) and Weiping Tang (UW-Madison, Pharmacy)!

Our tutorial on building non-Markovian models (qMSMs, IGME) from MD simulations for protein dynamics was published as a featured and cover article at JCP.  Please try it out on GitHub: https://github.com/xuhuihuang/GME_tutorials!

Our 2nd collaborative NIH R01 grant with Prof. Jiaoyang Jiang (PI, UW-Madison Pharmacy) and Prof. Lingjun Li (co-I) was funded. We’ll study the enzyme removing O-GlcNAc post-translational modifications. 

We welcome three new group members: Yichong Lao (1st year graduate student from Biophysics Program), Longbang Liu (1st year graduate student from Chemistry), and Kazuya Okita (a visiting student from Osaka University, Japan)!