Repositories list

• Boltz2PotencyPolaris

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Aug 21, 2025Aug 21, 2025

• meyresearch.github.io

  Public
  SCSS

  •4•0•0•0•Updated Jul 31, 2025Jul 31, 2025

• BRAF

  Public
  Dimensionality reduction of structural features of BRAF kinases

  Jupyter Notebook

  •2•0•0•2•Updated Jul 18, 2025Jul 18, 2025

• mlmd

  Public
  For running Machine-Learned Molecular Dynamics experiments as described in the manuscript: IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning.

  Python

  •1•0•0•0•Updated Jul 1, 2025Jul 1, 2025

• intro_to_md

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jun 23, 2025Jun 23, 2025

• kinase_analysis

  Public
  Roff

  •0•0•0•0•Updated Jun 11, 2025Jun 11, 2025

• meze

  Public
  Python

  •0•7•8•0•Updated Apr 9, 2025Apr 9, 2025

• polaris_challenge

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Mar 20, 2025Mar 20, 2025

• BoltzForPolaris

  Public
  Our attempt at running Boltz-1 for the ASAP-Polaris Challenge

  Jupyter Notebook

  •0•0•0•0•Updated Mar 14, 2025Mar 14, 2025

• BALM

  Public
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models

  Jupyter Notebook

  •

  MIT License

  •4•29•0•1•Updated Dec 5, 2024Dec 5, 2024

• EZDock

  Public
  Docking pipeline using AutoDock Vina and OpenEye Toolkits

  Python

  •3•5•1•0•Updated Oct 24, 2024Oct 24, 2024

• DL_protein_ligand_affinity

  Public
  From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction

  Jupyter Notebook

  •

  MIT License

  •1•18•0•0•Updated Sep 25, 2024Sep 25, 2024

• alchemistry_with_betalactamases

  Public
  Shell

  •0•0•0•0•Updated Sep 21, 2024Sep 21, 2024

• SILVR

  Public
  Jupyter Notebook

  •7•38•0•0•Updated May 22, 2024May 22, 2024

• alpha_fold_secondary_structure

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Apr 18, 2024Apr 18, 2024

• msm_data

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Apr 12, 2024Apr 12, 2024

• Chemistry-5P-project-Crystal-Wong

  Public
  Jupyter Notebook

  •1•1•0•0•Updated Feb 27, 2024Feb 27, 2024

• ActiveLearning_BindingAffinity

  Public
  Benchmarking active learning protocols for ligand binding affinity prediction

  2•12•0•0•Updated Feb 4, 2024Feb 4, 2024

• polymelts

  Public
  Rounding off update 2023.

  Jupyter Notebook

  •0•0•0•0•Updated Jan 11, 2024Jan 11, 2024

• openmm_playground

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Jun 5, 2023Jun 5, 2023

• tps

  Public
  Jupyter Notebook

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated May 10, 2023May 10, 2023

• amino_acid_distance_distributions

  Public
  Jupyter Notebook

  •1•0•1•0•Updated Mar 27, 2023Mar 27, 2023

• CCMV_aptamer_msm

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jan 30, 2023Jan 30, 2023

• idp_md

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jan 4, 2023Jan 4, 2023

• py_estimate

  Public
  Python

  •

  BSD 2-Clause "Simplified" License

  •0•0•0•0•Updated Dec 6, 2022Dec 6, 2022

• amino_acid_distances_paper

  Public
  TeX

  •0•0•0•0•Updated Nov 30, 2022Nov 30, 2022

• afe_with_af2

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Nov 8, 2022Nov 8, 2022

• ML_for_chemistry

  Public archive
  Jupyter Notebook

  •

  Other

  •0•0•0•0•Updated Oct 24, 2022Oct 24, 2022

• online_vampnets

  Public
  Online learning version of VAMPnets

  Jupyter Notebook

  •

  MIT License

  •3•2•0•0•Updated Sep 28, 2022Sep 28, 2022

• torsion_explorer

  Public
  Python

  •1•0•0•0•Updated Sep 15, 2022Sep 15, 2022