biceps 2.0.0

BICePs

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).

Citation

Check our BICePs website for more details!

Please check out the theory of BICePs to learn more.

Installation (in progress)

BICePs supports Python 2.7 (see tag v1.0) or Python 3.4+ (v2.0 or greater) on Mac, Linux, and Windows.

Dependencies of BICePs

• pymbar >= 4.0.1
• mdtraj >= 1.5.0
• matplotlib >= 2.1.2
• numpy >= 1.14.0
• multiprocessing

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View the workflow of BICePs.

BICePs is research software. If you make use of BICePs in scientific publications, please cite it.

To get started, see biceps/releases for the latest version of BICePs.