MSM_Pele

Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies.

Installation

conda install -c NostrumBioDiscovery msm_pele

Documentation:

https://nostrumbiodiscovery.github.io/msm_pele/

Citation:

MSM_PELE is research software. If you make use of MSM_PELE in scientific publications, please cite it. The BibTeX reference is:

@article{gilabert2019pele,
  title={PELE-MSM: a Monte Carlo based protocol for the estimation of absolute binding free energies},
  author={Gilabert, Joan F and Grebner, Christoph and Soler, Daniel and Lecina, Daniel and Municoy, Marti and Gracia, Oriol G and Soliva, Robert and Packer, Martin J and Hughes, Samantha J and Tyrchan, Christian and others},
  journal={Journal of chemical theory and computation},
  year={2019},
  publisher={ACS Publications}
}
}