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@insilichem

InsiliChem

Computational solutions for chemobiotechnology

Pinned

  1. gaudi gaudi Public

    GaudiMM: A modular optimization platform for molecular design

    Python 32 14

  2. biometall biometall Public

    BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.

    Python 9 1

  3. talaia talaia Public

    Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera

    Python 4

  4. ommprotocol ommprotocol Public

    A command line application to launch molecular dynamics simulations with OpenMM

    Python 39 8

  5. garleek garleek Public

    ↪️ QM/MM interfacing in Python ↩️

    Python 10 6

  6. pychimera pychimera Public

    Use UCSF Chimera Python API in a standard interpreter

    Python 55 10

Repositories

Showing 10 of 39 repositories
  • talaia Public

    Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera

    Python 4 LGPL-3.0 0 0 0 Updated May 10, 2024
  • gaudi Public

    GaudiMM: A modular optimization platform for molecular design

    Python 32 LGPL-3.0 14 6 3 Updated May 10, 2024
  • biometall Public

    BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.

    Python 9 LGPL-3.0 1 2 0 Updated May 10, 2024
  • insilichem_com Public

    InsiliChem website, powered by Hugo and Netlify

    HTML 0 0 1 0 Updated Apr 26, 2024
  • utils_PsG3Ox Public

    Scripts used to analyze the protein-ligand docking calculations and the MD and GaMD trajectories of the Pseudoarthrobacter siccitolerans Glycoside 3-oxidase (PsGO3x) system

    Jupyter Notebook 0 0 0 0 Updated Sep 15, 2023
  • utils Public

    Collection of scripts used for MD analysis

    Jupyter Notebook 3 1 0 0 Updated Aug 13, 2022
  • ommprotocol Public

    A command line application to launch molecular dynamics simulations with OpenMM

    Python 39 LGPL-3.0 8 8 (1 issue needs help) 1 Updated Apr 7, 2022
  • gaudiview Public

    UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions

    Python 4 2 1 0 Updated Oct 26, 2021
  • gpathfinder Public

    Identification of ligand binding pathways by a multi-objective genetic algorithm

    Python 5 Apache-2.0 1 2 0 Updated Jun 14, 2021
  • tangram_qmsetup Public

    QM and QM/MM calculations setup for UCSF Chimera

    Python 1 1 3 0 Updated Dec 3, 2020