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    33 repositories

    • Molecular-Interaction-Rules

      Public
      Molecular interaction rules for quantum potential energy scans.
      Python
      •
      Other
      •0•1•1•2•Updated Jan 3, 2026Jan 3, 2026

    • silcs-xtac-si

      Public
      Supporting Information for SILCS-xTAC method paper, Nordquist et al
      Python
      •
      MIT License
      •1•4•0•0•Updated Oct 23, 2025Oct 23, 2025

    • .github

      Public
      Our Github Organization Profile
      MIT License
      •0•1•0•0•Updated Oct 10, 2025Oct 10, 2025

    • Herg-Ligands

      Public
      Mozilla Public License 2.0
      •0•0•0•0•Updated Jul 7, 2025Jul 7, 2025

    • drude_toppar

      Public
      MIT License
      •0•0•0•0•Updated May 11, 2025May 11, 2025

    • test_repo_release

      Public
      0•0•0•0•Updated Apr 16, 2025Apr 16, 2025

    • charmm36-force-field

      Public
      CHARMM36 additive force field in a tarred gzipped file.
      MIT License
      •0•0•1•0•Updated Feb 19, 2025Feb 19, 2025

    • pyGCMC

      Public
      Jupyter Notebook
      •0•0•1•0•Updated Jan 26, 2025Jan 26, 2025

    • silcs-kinetics

      Public
      BSD 3-Clause "New" or "Revised" License
      •0•3•0•0•Updated Jan 18, 2025Jan 18, 2025

    • cgenff5

      Public
      Data and scripts for CGenFF 5.0 paper
      Rich Text Format
      •0•4•0•0•Updated Jan 7, 2025Jan 7, 2025

    • silcs-pathway

      Public
      BSD 3-Clause "New" or "Revised" License
      •1•2•0•0•Updated Dec 20, 2024Dec 20, 2024

    • NBFIX_NBTHOLE_test

      Public
      Python
      •1•0•0•0•Updated Nov 23, 2024Nov 23, 2024

    • polli-solubility

      Public
      Drug solubility differential equation solvers
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 22, 2024Nov 22, 2024

    • Paper_Ion_Protein_Nucleic-Acids

      Public
      C
      •1•0•0•0•Updated Nov 16, 2024Nov 16, 2024

    • Coordinate-Conversion-Tool-For-Alex

      Public
      A coordinate tool app for alex
      Python
      •
      MIT License
      •0•2•0•0•Updated Aug 28, 2024Aug 28, 2024

    • FDA-compounds-SILCS-Hotspots-SI

      Public
      SI data repository for the SILCS-Hotspots / druggable sites paper
      binding-siteshotspotssilcs
      0•2•0•0•Updated Aug 6, 2024Aug 6, 2024

    • silcs-water

      Public
      Data for article titled "Modeling Ligand Binding Site Water Networks with Site- Identification by Ligand Competitive Saturation"
      0•0•0•0•Updated Aug 2, 2024Aug 2, 2024

    • silcsmc-gpu-example

      Public
      Input example for SILCS-MC simulations using the GPU version of the SILCS-MC program
      Batchfile
      •0•0•0•0•Updated Jul 1, 2024Jul 1, 2024

    • Open-Source-Data-Template

      Public
      A template for open sourcing your data a long with your paper.
      MIT License
      •2•2•0•0•Updated May 24, 2024May 24, 2024

    • ion_model_compound_Zmatrices

      Public
      0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • SILCS_AI_Permeability_2023

      Public
      Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability Data
      BSD 2-Clause "Simplified" License
      •1•3•0•0•Updated Jul 26, 2023Jul 26, 2023

    • CharmmResidueNames

      Public
      0•0•2•0•Updated Jul 8, 2023Jul 8, 2023

    • GCMC_PME

      Public
      Prediction of ion binding sites using oscillating chemical potential GCMC.
      Shell
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Apr 7, 2023Apr 7, 2023

    • SILCS-FragMaps-hnRP-A18

      Public
      0•0•0•0•Updated Jan 29, 2023Jan 29, 2023

    • Pure-Solvent-Templates

      Public
      Rich Text Format
      •0•1•0•0•Updated Nov 28, 2022Nov 28, 2022

    • MackerellNamd

      Public
      Python
      •
      Mozilla Public License 2.0
      •0•1•0•0•Updated Oct 31, 2022Oct 31, 2022

    • SILCS-MC-Chem-Sci-2021

      Public
      0•3•0•0•Updated Aug 2, 2022Aug 2, 2022

    • pyCHARMM-Workshop

      Public
      This repository contains materials for the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24
      Rich Text Format
      •
      MIT License
      •11•0•0•0•Updated Jun 20, 2022Jun 20, 2022

    • small_mol_FF_toppar_JCIM

      Public
      Topology and parameter files of small molecules generated by parameter assignment programs for CGenFF, GAFF, and GAFF2.
      Rich Text Format
      •0•4•0•0•Updated May 16, 2022May 16, 2022

    • silcs-rna_paper

      Public
      Data for SILCS-RNA paper
      0•0•0•0•Updated Apr 12, 2022Apr 12, 2022