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@scientificomputing Scientific Computing Research Unit

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    11 repositories

    • NCOMMS-25-06286-T-MUC1-in-vitro-Synthesis-

      Public
      Supporting raw data for "An in vitro one-pot synthetic biology approach to simulating diverging Golgi O-glycosylation of tumor-associated MUC1 from normal tissu…
      GNU General Public License v3.0
      •1•0•0•0•Updated Mar 7, 2026Mar 7, 2026

    • CytoCopasi

      Public
      Component Pascal
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Feb 6, 2026Feb 6, 2026

    • ST6GALNAC1_NatureCommunications

      Public
      0•0•0•0•Updated Feb 5, 2025Feb 5, 2025

    • bridge-interaction-paper-2020-sm

      Public
      Supplementary material for 'BRIDGE an open platform for reproducible high throughput free energy simulations'
      Creative Commons Attribution 4.0 International
      •1•1•0•0•Updated Aug 31, 2020Aug 31, 2020

    • rbfe_sequence_generator

      Public
      Interactive sequence generator for RBFE calculations
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Jul 13, 2020Jul 13, 2020

    • bioprotocol-paper-2020-sm

      Public
      Supplementary material for 'Bioprotocol paper'
      Creative Commons Attribution 4.0 International
      •1•0•0•0•Updated May 19, 2020May 19, 2020

    • bridge-docker

      Public
      Biomolecular Reaction & Interaction Dynamics Environment (BRIDGE) docker
      Rich Text Format
      •4•4•0•1•Updated Apr 22, 2020Apr 22, 2020

    • BRIDGE

      Public
      Biomolecular Reaction & Interaction Dynamics Global Environment
      3•6•1•0•Updated Nov 13, 2019Nov 13, 2019

    • alchemical-analysis-1

      Public
      An open tool implementing some recommended practices for analyzing alchemical free energy calculations
      Python
      •
      MIT License
      •62•0•0•0•Updated Jun 28, 2018Jun 28, 2018

    • tessellate

      Public
      Tessellate - Quantifying ring conformation
      Python
      •
      Other
      •2•0•0•0•Updated Mar 29, 2018Mar 29, 2018

    • Montage

      Public
      Aggregate results from cheminformatics and modelling analyses across many samples into a single report.
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Nov 30, 2017Nov 30, 2017
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