Computational chemistry

Modelling, simulation and analysis of biomolecular systems

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Requirements

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Material

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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

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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 logoKatarzyna Kamieniecka avatar Katarzyna Kamienieckaorcid logoNadia Goué avatar Nadia GouéChristopher Barnett avatar Christopher Barnettorcid logoKrzysztof Poterlowicz avatar Krzysztof PoterlowiczTharindu Senapathi avatar Tharindu Senapathiorcid logoBjörn Grüning avatar Björn GrüningSimon Bray avatar Simon Brayorcid logoJulia Jakiela avatar Julia Jakiela

Funding

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

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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.

References