paulrobustelli

CHEM101.6

Force-Fields

Force Fields

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

asyn_calcs

CHEM101.6_S24

Materials for "Computational Methods in Chemistry & Biophysics" Graduate Class

python_demos

robustelli-lab.github.io

Robustelli Lab website

tSNE

t-SNE

Basu_Rational_Optimization_AR_inhibitors_NSMB_2023

Molecular Simulation analysis code accompanying "Rational optimization of a transcription factor activation domain inhibitor" by Basu et. al.

singularity_builds

Singularity Builds

Training_Demos

Writhe

Writhe Calculations