Computational chemistry

Modelling, simulation and analysis of biomolecular systems

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Requirements

Before diving into this topic, we recommend you to have a look at:

• Introduction to Galaxy Analyses

Material

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Editorial Board

This material is reviewed by our Editorial Board:

Christopher Barnett

Tharindu Senapathi

Simon Bray

Björn Grüning

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Contributors

This material was contributed to by:

Christopher Barnett

Stéphanie Robin

Nadia Goué

Simon Gladman

Björn Grüning

Martin Čech

Krzysztof Poterlowicz

Julia Jakiela

Khaled Jum'ah

Tharindu Senapathi

Helena Rasche

Saskia Hiltemann

Simon Bray

Aurélien F. A. Moumbock

Armin Dadras

Katarzyna Kamieniecka

Anthony Bretaudeau

Funding

These individuals or organisations provided funding support for the development of this resource

UFR

ELIXIR Europe

de.NBI

DASH UK

This Fellowship was funded through the ELIXIR-UK DaSH project as part of the UKRI Innovation Scholars: Data Science Training in Health and Bioscience call (DaSH). (MR/V038966/1). The project aims to embed Research Data Management (RDM) know-how into UK universities and institutes by producing and delivering training in FAIR data stewardship using ELIXIR-UK knowledge and resources.

References

• galaxycomputationalchemistry: The Galaxy Computational Chemistry group
  source repositories for computational chemistry tools
• Senapathi et al.: Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE)
  BRIDGE publication
• scientificomputing: Overview of the bridge platform
  Overview of the bridge platform
• Jo et al.: CHARMM-GUI 10 years for biomolecular modeling and simulation.
  CHARMM-GUI reference
• Naidoo et al.: Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction
  7CEL simulation reaction mechanism reference
• Abraham et al.: GROMACS - High performance molecular simulations through multi-level parallelism from laptops to supercomputers
  GROMACS reference