Reconciling Simulations and Experiments With BICePs: A Review

Abstract

Read online

Bayesian Inference of Conformational Populations (BICePs) is an algorithm developed to reconcile simulated ensembles with sparse experimental measurements. The Bayesian framework of BICePs enables population reweighting as a post-simulation processing step, with several advantages over existing methods, including the proper use of reference potentials, and the estimation of a Bayes factor-like quantity called the BICePs score for model selection. Here, we summarize the theory underlying this method in context with related algorithms, review the history of BICePs applications to date, and discuss current shortcomings along with future plans for improvement.

Keywords

• Bayesian inference
• conformational populations
• MCMC
• cyclic peptides
• peptoids
• peptidomimetics