BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations

Bayesian Inference of Conformational Populations (BICePs) version 2.0 (v2.0) is a free, open-source Python package that reweights theoretical predictions of conformational state populations using sparse and/or noisy experimental measurements. In this article, we describe the implementation and usage of the latest version of BICePs (v2.0), a powerful, user-friendly and extensible package which makes several improvements upon the previous version. The algorithm now supports many experimental NMR observables (NOE distances, chemical shifts, J-coupling constants, and hydrogen-deuterium exchange protection factors), and enables convenient data preparation and processing. BICePs v2.0 can perform automatic analysis of the sampled posterior, including visualization, and evaluation of statistical significance and sampling convergence. We provide specific coding examples for these topics, and present a detailed example illustrating how to use BICePs v2.0 to reweight a theoretical ensemble using experimental measurements.

Automated summary

Bayesian Inference of Conformational Populations (BICePs) version 2.0 is a free, open-source Python package that reweights theoretical predictions of conformational states using experimental measurements. The latest version of BICePs (v2.0) supports various experimental NMR observables and provides convenient data preparation and processing. It also allows for automatic analysis of sampled posterior and provides coding examples for reference.