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
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

Contributors

This material was contributed to by:

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

Funding

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

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UFR
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de.NBI
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ELIXIR Europe
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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.