Yearly Archives: 2023

10 posts

November 2023

Our paper  “Computational prediction of cyclic peptide structural ensembles and application to the design of Keap1 binders,” with the Kritzer Lab at Tufts is published in J. Chem. Inf. Model. 

September 2023

Our paper  “Genetically-encoded discovery of perfluoroaryl-macrocycles that bind to albumin and exhibit extended circulation in-vivo,”  with the Derda Lab at the University of Alberta is published in Nat. Commun.

September 2023

Our paper  “Modeling changes in molecular dynamics time series as Wasserstein barycentric interpolations,” with the Murphy Lab at Tufts is published at the SampTA 2023 Conference.

May 2023

Our paper  “Training neural network models using molecular dynamics simulation results to efficiently predict cyclic hexapeptide structural ensembles,” is published in J. Chem. Theory Comput.