Computational chemistry

Modelling, simulation and analysis of biomolecular systems

For any question or discussions related to this topic, or to connect with others in the community, please visit the community chat:

  Community Matrix Chat

Requirements

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

Material

You can view the tutorial materials in different languages by clicking the dropdown icon next to the slides () and tutorial () buttons below.
Lesson Slides Hands-on Recordings Input dataset Workflows
Analysis of molecular dynamics simulations
Data management in Medicinal Chemistry
fair data-management medicinal-chemistry computational-chemistry
High Throughput Molecular Dynamics and Analysis
Protein target prediction of a bioactive ligand with Align-it and ePharmaLib
Protein-ligand docking
Running molecular dynamics simulations using GROMACS
Setting up molecular systems
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring
covid19 one-health

Frequently Asked Questions

Common questions regarding this topic have been collected on a dedicated FAQ page . Common questions related to specific tutorials can be accessed from the tutorials themselves.

Follow topic updates with our RSS Feed

Community Resources

Community Home Maintainer Home

Editorial Board

This material is reviewed by our Editorial Board:

Christopher Barnett avatar Christopher BarnettTharindu Senapathi avatar Tharindu SenapathiSimon Bray avatar Simon Brayorcid logoBjörn Grüning avatar Björn Grüning

Contributors

This material was contributed to by:

orcid logoAurélien F. A. Moumbock avatar Aurélien F. A. Moumbockorcid logoAnthony Bretaudeau avatar Anthony BretaudeauChristopher Barnett avatar Christopher Barnettorcid logoNadia Goué avatar Nadia Gouéorcid logoBjörn Grüning avatar Björn Grüningorcid logoSaskia Hiltemann avatar Saskia Hiltemannorcid logoKatarzyna Kamieniecka avatar Katarzyna Kamienieckaorcid logoKrzysztof Poterlowicz avatar Krzysztof Poterlowiczorcid logoSimon Gladman avatar Simon Gladmanorcid logoArmin Dadras avatar Armin Dadrasorcid logoJulia Jakiela avatar Julia Jakielaorcid logoMartin Čech avatar Martin Čechorcid logoStéphanie Robin avatar Stéphanie Robinorcid logoHelena Rasche avatar Helena RascheTharindu Senapathi avatar Tharindu SenapathiSimon Bray avatar Simon Brayorcid logoKhaled Jum'ah avatar Khaled Jum'ah

Funding

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

Logo
ELIXIR Europe
Logo
UFR
Logo
de.NBI
Logo
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