Repositories list

• AtSWEET13_DMS

  Public
  Jupyter Notebook

  •00 forks•11 star•00 issues•00 pull requests•Updated May 8, 2026May 8, 2026

• esmdynamic

  Public
  ESMDynamic repo

  Python

  •

  MIT License

  •11 fork•2323 stars•00 issues•00 pull requests•Updated Apr 28, 2026Apr 28, 2026

• Bansal_et_al_Cholesterol_Smoothened_2024

  Public
  Jupyter Notebook

  •

  GNU Affero General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Mar 9, 2026Mar 9, 2026

• BioLLMComposition

  Public
  Learning physical interactions to compose biological LLMs

  Jupyter Notebook

  •22 forks•11 star•00 issues•00 pull requests•Updated Jan 13, 2026Jan 13, 2026

• LassoESM

  Public
  Python

  •55 forks•33 stars•00 issues•00 pull requests•Updated Dec 16, 2025Dec 16, 2025

• lasso_rotaxane

  Public
  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Nov 24, 2025Nov 24, 2025

• SMO_CYC

  Public
  Python

  •11 fork•11 star•00 issues•00 pull requests•Updated Nov 4, 2025Nov 4, 2025

• Dutta_Shukla_Cannabinoid_2023a

  Public
  Python

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Oct 26, 2025Oct 26, 2025

• multiobjective_controlled_extrapolation

  Public
  Python

  •00 forks•22 stars•00 issues•00 pull requests•Updated Oct 14, 2025Oct 14, 2025

• Solvent_electron_transport_2025

  Public
  Python

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 13, 2025Aug 13, 2025

• GTPase_czhao_2025

  Public
  Shell

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 12, 2025Aug 12, 2025

• Dutta_Shukla_EndoCannabinoid_2025

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jun 16, 2025Jun 16, 2025

• EASE

  Public
  Code for ensemble ranking-based adaptive sampling.

  Python

  •

  MIT License

  •00 forks•44 stars•00 issues•00 pull requests•Updated Apr 25, 2025Apr 25, 2025

• Santiago_et_al_PFAScapture_2025

  Public
  Jupyter Notebook

  •11 fork•00 stars•00 issues•00 pull requests•Updated Mar 28, 2025Mar 28, 2025

• 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

  •22 forks•00 stars•00 issues•00 pull requests•Updated Dec 16, 2024Dec 16, 2024

• Selvam_et_al_Communications_Chemistry_2024

  Public
  Jupyter Notebook

  •00 forks•00 stars•00 issues•00 pull requests•Updated Dec 9, 2024Dec 9, 2024

• LazBFDEF

  Public
  Jupyter Notebook

  •00 forks•11 star•00 issues•00 pull requests•Updated Dec 7, 2024Dec 7, 2024

• Weigle_Shukla_Communications_Biology_2024

  Public
  Creative Commons Zero v1.0 Universal

  •00 forks•00 stars•00 issues•00 pull requests•Updated May 14, 2024May 14, 2024

• Lipid_composition_on_AQP

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •22 forks•11 star•00 issues•00 pull requests•Updated Feb 8, 2024Feb 8, 2024

• SMO

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Oct 30, 2023Oct 30, 2023

• MaxEntVAMPNet

  Public
  Repository for Maximum Entropy VAMPNet Adaptive Sampling

  machine-learningsimulationmolecular-dynamics

  machine-learningsimulationmolecular-dynamics

  Python

  •

  MIT License

  •00 forks•88 stars•11 issue•00 pull requests•Updated Oct 5, 2023Oct 5, 2023

• MA_REAP

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

  Python

  •

  MIT License

  •00 forks•88 stars•00 issues•00 pull requests•Updated Jul 31, 2023Jul 31, 2023

• Lanthipeptide

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated May 4, 2023May 4, 2023

• Cannabinoid_activation

  Public
  Python

  •22 forks•00 stars•00 issues•00 pull requests•Updated Apr 11, 2023Apr 11, 2023

• SLC6_glycosylation

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

  Jupyter Notebook

  •00 forks•11 star•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•Updated Oct 17, 2022Oct 17, 2022

• Strigolactone-Association

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 19, 2022Jul 19, 2022

• Strigolactone-Covalent-Mod

  Public
  Analysis code for strigolactone receptor covalently modified activation manuscript

  Python

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•11 star•00 issues•00 pull requests•Updated Mar 11, 2022Mar 11, 2022