Computational chemistry

Modelling, simulation and analysis of biomolecular systems

Requirements

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

Material

Lesson Slides Hands-on Input dataset Workflows Galaxy tour
Analysis of molecular dynamics simulations
level level level
tutorial zenodo_link workflow
Running molecular dynamics simulations using GROMACS
level level level
tutorial zenodo_link workflow
Setting up molecular systems
level level level
tutorial zenodo_link

Galaxy instances

You can use a public Galaxy instance which has been tested for the availability of the used tools. They are listed along with the tutorials above.

You can also use the following Docker image for these tutorials:

docker run -d -p 8080:80 scientificomputing/bridge

It will launch a flavored Galaxy instance available on http://localhost:8080.

Maintainers

This material is maintained by:

Chris BarnettChris Barnett, Tharindu SenapathiTharindu Senapathi, Simon BraySimon Bray, Björn GrüningBjörn Grüning

For any question related to this topic and the content, you can contact them or visit our Gitter channel.

Contributors

This material was contributed to by:

Chris BarnettChris Barnett, Tharindu SenapathiTharindu Senapathi, Simon BraySimon Bray

References