News

Xinqiang gave a talk on BayesMBAR at the 2024 CHARMM Developer's Meeting in Baltimore.
Introduce coupled BayesMBAR, a principled method for computing free energy on perturbation graphs with cycles!

Checkout the preprint of the manuscript titled “Principled Approach for Computing Free Energy on Perturbation Graphs with Cycles”

Our paper on using potential contrasting to optimize force fields with experimental data is published on J. Phys. Chem. B.

Checkout the final version “Optimizing Force Fields with Experimental Data Using Ensemble Reweighting and Potential Contrasting”

Our paper on BayesMBAR is published on J. Chem. Theory Comput.

Checkout the final version of the paper at “Bayesian Multistate Bennett Acceptance Ratio Methods”

Welcome Ryan Cooley to the group as an undergraduate researcher!