Over the last few years, our lab has been working on a Bayesian inference method we call BICePs to reconcile simulations of conformational ensembles with experimental measurements. BICePs has several key advantages over other existing algorithms, and we have applied it in lots of different ways to model the conformational properties of peptides, macrolides and peptidomimetics (like peptoids). In this new review paper, we discuss the theory behind BICePs, give an overview of the many applications so far, and discuss future improvements soon to come!
Read all about BICePs in our new review paper here: “Reconciling simulations and experiments with BICePs: a review.” Vincent A. Voelz, Yunhui Ge and Robert M. Raddi. (2021) Frontiers in Molecular Biosciences: Biological Modeling and Simulation. https://doi.org/10.3389/fmolb.2021.661520
If you want to try it out for yourself, see our GitHub repo: https://github.com/vvoelz/biceps