paulrobustelli

CHEM101.6. Jupyter Notebook

Force-Fields. Force Fields

Sisk_IDP_Writhe_2025. Code Accompanying "Characterizing structural and kinetic ensembles of of intrinsically disordered proteins using writhe"

AR_ligand_binding. Code Accompanying "Small Molecules Targeting the Disordered Transactivation Domain of the Androgen Receptor Induce the Formation of Collapsed Helical States" by Zhu, Salvatella, and Robustelli

Sisk_NTAIL_DeepMSM_2023. Code accompanying "Folding-upon-binding pathways of an intrinsically disordered from a deep Markov state model" by Thomas Sisk & Paul Robustelli

Dhar_IDP_ensemble_docking_25. Code Accompanying "Ensemble Docking for Intrinsically Disordered Proteins" by Anjali Dhar, Thomas R. Sisk and Paul Robustelli.

IDP_REST_tutorial. Jupyter Notebook

CHEM101.6_S24. Materials for "Computational Methods in Chemistry & Biophysics" Graduate Class

python_demos. Jupyter Notebook

asyn_calcs. Jupyter Notebook

tSNE. t-SNE

2024_Borthakur_MaxEnt_IDPs. Code Accompanying "Refining long timescale molecular dynamics simulations of intrinsically disordered proteins with experimental data" by Borthakur et. al.

Chem6_Lab_PythonCode. Code for completing analyses in Chem6 lab