Monte Carlo Protein Energy Landscape Exploration (PELE) coupled with Markov State Model (MSM) analysis with the aim to calculate absolute free energies.
conda install -c NostrumBioDiscovery msm_pele
https://nostrumbiodiscovery.github.io/msm_pele/
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} } }