Repositories list

• Santiago_et_al_PFAScapture_2025

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Mar 28, 2025Mar 28, 2025

• LassoESM

  Public
  Python

  •2•0•0•0•Updated Mar 13, 2025Mar 13, 2025

• Dutta_Shukla_Cannabinoid_2023a

  Public
  Python

  •0•0•0•0•Updated Mar 2, 2025Mar 2, 2025

• EASE

  Public
  Code for ensemble ranking-based adaptive sampling.

  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 25, 2025Feb 25, 2025

• Bansal_et_al_Cholesterol_Smoothened_2024

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Dec 20, 2024Dec 20, 2024

• CDS_Projects_2024

  Public
  Repository for CHBE 413/594 and CHEM 452/590 Chemical Data Science and Engineering (CDS) Course Final Projects for Fall 2024

  Jupyter Notebook

  •1•0•0•0•Updated Dec 16, 2024Dec 16, 2024

• Selvam_et_al_Communications_Chemistry_2024

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Dec 9, 2024Dec 9, 2024

• LazBFDEF

  Public
  Jupyter Notebook

  •0•1•0•0•Updated Dec 7, 2024Dec 7, 2024

• SMO_CYC

  Public
  Python

  •1•0•0•0•Updated Aug 9, 2024Aug 9, 2024

• lasso_rotaxane

  Public
  Python

  •1•0•0•0•Updated Jul 28, 2024Jul 28, 2024

• Weigle_Shukla_Communications_Biology_2024

  Public
  Creative Commons Zero v1.0 Universal

  •0•0•0•0•Updated May 14, 2024May 14, 2024

• Lipid_composition_on_AQP

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •2•1•0•0•Updated Feb 8, 2024Feb 8, 2024

• SMO

  Public
  0•0•0•0•Updated Oct 30, 2023Oct 30, 2023

• MaxEntVAMPNet

  Public
  Repository for Maximum Entropy VAMPNet Adaptive Sampling

  machine-learningsimulationmolecular-dynamics

  Python

  •

  MIT License

  •0•8•1•0•Updated Oct 5, 2023Oct 5, 2023

• MA_REAP

  Public
  Code for multi-agent reinforcement learning-based adaptive sampling

  Python

  •

  MIT License

  •1•8•0•0•Updated Jul 31, 2023Jul 31, 2023

• Lanthipeptide

  Public
  Python

  •0•0•0•0•Updated May 4, 2023May 4, 2023

• Cannabinoid_activation

  Public
  Python

  •2•0•0•0•Updated Apr 11, 2023Apr 11, 2023

• AtSWEET13_DMS

  Public
  Python

  •0•1•0•0•Updated Mar 21, 2023Mar 21, 2023

• SLC6_glycosylation

  Public
  Scripts and files for "The Effects on N-linked Glycosylation on SLC6 Transporters"

  Jupyter Notebook

  •0•1•0•0•Updated Mar 16, 2023Mar 16, 2023

• Bansal_et_al_Smoothened_Activation_2022

  Public
  Files relevant to analysis of manuscript by Bansal et al., titled 'Activation Mechanism of the Human Smoothened Receptor'

  Python

  •0•0•0•0•Updated Jan 21, 2023Jan 21, 2023

• TLMutation-ACE2-SARS-CoV2

  Public
  Machine learning guided design of high affinity ACE2 decoys for SARS-CoV-2 neutralization

  Jupyter Notebook

  •0•0•0•0•Updated Oct 17, 2022Oct 17, 2022

• Strigolactone-Association

  Public
  Python

  •0•0•0•0•Updated Jul 19, 2022Jul 19, 2022

• Strigolactone-Covalent-Mod

  Public
  Analysis code for strigolactone receptor covalently modified activation manuscript

  Python

  •0•0•0•0•Updated Jul 19, 2022Jul 19, 2022

• Zhao_Plant_Hormone_JBC_2023

  Public
  This repository contains data and analysis scripts used for the water effects in plant hormone binding paper.

  Jupyter Notebook

  •0•1•0•0•Updated Mar 11, 2022Mar 11, 2022

• Strigolactone-Hydrolysis

  Public
  Code used for simulation setup and data analysis for the strigolactone hydrolysis paper

  Python

  •0•0•0•0•Updated Feb 22, 2022Feb 22, 2022

• Strigolactone-Apo-Activation

  Public
  This repository contains data analysis scripts used for the strigolactone apo activation paper.

  Python

  •0•0•0•0•Updated Feb 21, 2022Feb 21, 2022

• THC_binding

  Public
  Python

  •1•0•0•0•Updated Jan 24, 2022Jan 24, 2022

• ACE-RBD_simulation_data_script

  Public
  Python

  •0•0•0•0•Updated Jan 11, 2022Jan 11, 2022

• Strigolactone-CTH-Binding

  Public
  Python

  •0•0•0•0•Updated Dec 1, 2021Dec 1, 2021

• Sodium_binding

  Public
  Python

  •1•0•0•0•Updated Nov 19, 2021Nov 19, 2021