Computational chemistry

Modelling, simulation and analysis of biomolecular systems

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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
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

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

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Contributors

This material was contributed to by:

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

Funding

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

References