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

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:

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

Funding

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

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de.NBI
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ELIXIR Europe
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UFR
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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.