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Update README.md with JCP article
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martinvoegele authored Jan 5, 2025
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A collection of Python methods for exploratory analysis and comparison of biomolecular conformational ensembles, e.g., from molecular dynamics simulations.
All functionality is available as a Python package.

To get started, see the [__documentation__](https://pensa.readthedocs.io/en/latest/) which includes a tutorial for the PENSA library, or read our [__preprint__](https://arxiv.org/abs/2212.02714).
To get started, see the [__documentation__](https://pensa.readthedocs.io/en/latest/) which includes a tutorial for the PENSA library, or read our [__article__](https://doi.org/10.1063/5.0235544) or the corresponding [__preprint__](https://arxiv.org/abs/2212.02714).

If you would like to contribute, check out our [__contribution guidelines__](https://github.com/drorlab/pensa/blob/master/CONTRIBUTING.md) and our [__to-do list__](https://github.com/drorlab/pensa/blob/master/TODO.md).

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```
To get the citation and DOI for a particular version, see [Zenodo](https://zenodo.org/record/4362136).

Please also consider citing our our [preprint](https://arxiv.org/abs/2212.02714):
Please also consider citing our our [article](https://doi.org/10.1063/5.0235544):
```
Systematic Analysis of Biomolecular Conformational Ensembles with PENSA
M. Vögele, N. J. Thomson, S. T. Truong, J. McAvity, U. Zachariae, R. O. Dror
arXiv:2212.02714 [q-bio.BM] 2022
J. Chem. Phys. 162, 014101 (2025)
```
If you lack a JCP subscription, you can read the corresponding [preprint](https://arxiv.org/abs/2212.02714).


## Acknowledgments
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