esguerra / PELE_tutorials

Protein Energy Landscape Exploaration (PELE) tutorials

PELE_tutorials

Protein Energy Landscape Exploaration (PELE) tutorials

URL PELE: https://nostrumbiodiscovery.github.io/nbd_central_docs/PELE/index.html

URL PELE FEATURES: https://nostrumbiodiscovery.github.io/nbd_central_docs/software/index.html

Presentation: https://drive.google.com/open?id=11blkxqvGCbwM4QeZVNT2CGn4PUr4x-n-gYTNuh3wYvg

Best Practices

Please follow the numeration to go through the tutorials you will:

1. Learn about optimizing docking poses with PELE

2. Learn about binding mode prediction when docking is not possible

3. Learn about pocket identification with PELE

4. Learn about biased simulation with Adaptive

5. Learn about dissociation and entrance path with PELE