Dec 2022

We welcome four first year graduate students to join the group: Michael O’Conner & Michale Kalin from Biophysics Program, and Yue & Zige from Chemistry Department!  

Nov 2022

Congratulations to Ilona for winning the Wiley Computers in Chemistry Outstanding Postdoc Award from the American Chemical Society’s COMP Division. Link to the award website from the American Chemical Society COMP Division.   

Nov 2022

We introduce an Ion-Dipole Correction (IDC) to the 3DRISM solvation model that correctly predicts water distributions around negatively charged solutes, which is especially useful for nucleic acids.  This work is part of a JPCB special …

Nov 2022

Our group’s EPISOL software, a new package to perform 3DRISM calculations for the solvation is on-line (! It has 22 closures, multiple free energy functionals, and variations of 3DRISM theories! It is compatible with AMBER …

July 2022

Congratulations to Ilona for winning the 2022 Finn Wold and Protein Science Young Investigator Travel Award to attend the 36th annual symposium of  the Protein Society!

May 2022

Congratulations to Ilona on winning the prestigious Croucher Fellowships for Postdoctoral Research! Thanks for the support from the Croucher Foundation!  Ilona’s Croucher profile page is available here:

March 2022

Our paper: “Markov state models to study the functional dynamics of proteins in the wake of machine learning” published in JACS Au has been highlighted in its inaugural virtual issue: “Markov state models to study …

March 2022

Our collaborative work with Vivian Yam’s group on elucidating the role of Pt···Pt interactions in the self-assembly of platinum(II) complexes has been published in PNAS. Congratulations to Xiaoyan, Siqin, Fu Kit, Chu, and Eshani! 

Feb 2022

Our paper on the encoder-neural-network based “RPnet” method for coarse-graining protein dynamics via the reverse projection of transition modes has been selected as a HOT article by Phys. Chem. Chem. Phys.