Seq2Ensemble

Seq2Ensemble: A collection of Colab notebooks for generating conformational ensembles of proteins from the primary sequences. To learn more or to cite the work see the amin reference: Solution Structure Ensembles of the Open and Closed Forms of the ∼130 kDa Enzyme I via AlphaFold Modeling, Coarse Grained Simulations, and NMR by Sedinkin et al J Am Chem Soc (2023)

Step 1: From sequence to structure via AlphaFold

Step 2: From structure to conformational ensemble via OpenAWSEM + conformer clustering + NMR RDC regression