• June 2024

    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)!

  • March 2024

    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:!

  • Feb 2024

    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. 

  • Dec 2023

    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)!

  • Oct 2023

    Our IGME paper is selected as a Featured Article by JCP! It efficiently models biomolecular dynamics by employing time integrations of memory kernels and avoiding numerical instability in time-dependent memory kernels.

  • Sept 2023

    Our GraphVAMPnets provides an efficient way to find CVs for self-assembly. Graph embeddings ensure structures invariant to permutations and rotations, and the VAMP theory (no detailed-balance requirement) handles insufficient sampling of dissociation transitions.  This article …

  • Sept 2023

    Our Latent space Path Clustering (LPC) method can efficiently group parallel kinetic pathways into distinct metastable path channels. It utilizes the variational autoencoder (VAE) to learn the spatial distributions of kinetic pathways and perform path …

  • Sept 2023

    Our collaborative research with Prof. Jiaoyang Jiang and Prof. Lingjun Li in School of Pharmacy at UW-Madison has been funded by a new $1.65 million NIH R01 grant (PI: Jiang)! Congratulations! We look forward to …

  • Sept 2023

    Our collaborative research with Prof. Yongna Xing in the Oncology Department at UW-Madison has been funded by a new $1.45 million NIH R01 grant (PI: Xing)! Congratulations! We look forward to exciting collaborations on allostery …

  • June 2023

    Our group has been awarded a $1.74 million R01 grant from NIGMS to develop non-Markovian dynamic models for studying RNA polymerase dynamics! Our group’s first major funding since our transition from Hong Kong! Thanks to …

  • June 2023

    We’ve combined simulation and experiment to reveal how disease mutations disrupt the normal auto-inhibition of protein phosphatase 2A (PP2A) by redistributing its allosteric pathways. This is a joint work with Yongna Xing’s group and has …

  • April 2023

    Our latest perspective published in JACS highlights the potential of non-Markovian dynamic models in studying biomolecular dynamics. This collaborative work between our group and the Montoya-Castillo group offers our insights into the future development of …

  • April 2023

    Xuhui has been selected as a member of the inaugural cohort of affiliates of UW-Madison’s Data Science Institute!

  • April 2023

    Congratulations to Eshani for winning the 2023 Rob & Kathleen Ryan Graduate Student Award from UW-Madison Chemistry Department!

  • March 2023

    Congratulations to Ilona for winning the Wiley Computers in Chemistry Outstanding Postdoc Award from ACS Comp Division! Link to a news post.

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