---
name: computational-chemistry
type: use
topic_type: field
title: Computational Chemistry
summary: Modelling, simulation and analysis of biomolecular systems
docker_image: "quay.io/galaxy/computational-chemistry-training"
edam_ontology: ["topic_3332"]

requirements:
  -
    type: "internal"
    topic_name: introduction

editorial_board:
  - chrisbarnettster
  - tsenapathi
  - simonbray
  - bgruening
references:
  - authors: galaxycomputationalchemistry
    title: The Galaxy Computational Chemistry group
    link: https://github.com/galaxycomputationalchemistry
    summary: source repositories for computational chemistry tools
  - authors: Senapathi et al.
    title: Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE)
    link: https://doi.org/10.1093/bioinformatics/btz107
    summary: BRIDGE publication
  - authors: scientificomputing
    title: Overview of the bridge platform
    link: http://github.com/scientificomputing/bridge
    summary: Overview of the bridge platform
  - authors: Jo et al.
    title: CHARMM-GUI 10 years for biomolecular modeling and simulation.
    link: https://doi.org/10.1002/jcc.24660
    summary: CHARMM-GUI reference
  - authors: Naidoo et al.
    title: Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction
    link: https://pubs.acs.org/doi/10.1021/ja206842j
    summary: 7CEL simulation reaction mechanism reference
  - authors: Abraham et al.
    title: GROMACS - High performance molecular simulations through multi-level parallelism from laptops to supercomputers
    link: https://doi.org/10.1016/j.softx.2015.06.001
    summary: GROMACS reference

gitter: galaxycomputationalchemistry/Lobby