computational-chemistry

Tutorials covering computational-chemistry

Material

You can view the tutorial materials in different languages by clicking the dropdown icon next to the slides () and tutorial () buttons below.

Computational chemistry

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
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
computational-chemistry
Protein-ligand docking
computational-chemistry
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

FAIR Data, Workflows, and Research

Lesson Slides Hands-on Recordings Input dataset Workflows
Data management in Medicinal Chemistry
fair data-management medicinal-chemistry computational-chemistry

Metabolomics

Lesson Slides Hands-on Recordings Input dataset Workflows
Predicting EI+ mass spectra with QCxMS
metabolomics exposomics gc-ms computational-chemistry quantum-chemistry

Contributors

This material was contributed to by:

Simon Bray avatar Simon Brayorcid logoKhaled Jum'ah avatar Khaled Jum'ahorcid logoSimon Gladman avatar Simon Gladmanorcid logoNadia Goué avatar Nadia Gouéorcid logoAurélien F. A. Moumbock avatar Aurélien F. A. Moumbockorcid logoSaskia Hiltemann avatar Saskia Hiltemannorcid logoKrzysztof Poterlowicz avatar Krzysztof Poterlowiczorcid logoMelanie Föll avatar Melanie Föllorcid logoHelena Rasche avatar Helena Rascheorcid logoPavankumar Videm avatar Pavankumar VidemTharindu Senapathi avatar Tharindu Senapathiorcid logoArmin Dadras avatar Armin Dadrasorcid logoAnthony Bretaudeau avatar Anthony Bretaudeauorcid logoStéphanie Robin avatar Stéphanie Robinorcid logoMartin Čech avatar Martin ČechChristopher Barnett avatar Christopher Barnettorcid logoKatarzyna Kamieniecka avatar Katarzyna Kamienieckaorcid logoJulia Jakiela avatar Julia Jakielaorcid logoHelge Hecht avatar Helge Hechtorcid logoBjörn Grüning avatar Björn Grüning

Funding

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

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de.NBI
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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.
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ELIXIR Europe
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UFR