vvoelz / biceps

Bayesian inference of conformational populations

BICePs - Bayesian Inference of Conformational Populations

The BICePs algorithm (Bayesian Inference of Conformational Populations) is a statistically rigorous Bayesian inference method to reconcile theoretical predictions of conformational state populations with sparse and/or noisy experimental measurements and objectively compare different models. Supported experimental observables include:

• NMR nuclear Overhauser effect (NOE).

• NMR chemical shifts (HA,NH, CA and N).

• J couplings (both small molecules and amino acids) (J).

• Hydrogen--deuterium exchange (HDX).

Installation

We recommend that you install biceps via pip:

    $ pip install BICePs

Some dependencies of BICePs

• pymbar >= 4.0.1
• mdtraj

Documentation

https://biceps.readthedocs.io/en/latest/