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
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

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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

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Contributors

This material was contributed to by:

orcid logoJulia Jakiela avatar Julia Jakielaorcid logoBérénice Batut avatar Bérénice Batutorcid logoSaskia Hiltemann avatar Saskia Hiltemannorcid logoKhaled Jum'ah avatar Khaled Jum'ahSwathi Nataraj avatar Swathi NatarajTharindu Senapathi avatar Tharindu Senapathiorcid logoMartin Čech avatar Martin Čechorcid logoNadia Goué avatar Nadia Gouéorcid logoSimon Gladman avatar Simon GladmanChristopher Barnett avatar Christopher Barnettorcid logoPavankumar Videm avatar Pavankumar Videmorcid logoStéphanie Robin avatar Stéphanie RobinCatherine Bromhead avatar Catherine Bromheadorcid logoAnthony Bretaudeau avatar Anthony Bretaudeauorcid logoKatarzyna Kamieniecka avatar Katarzyna KamienieckaSimon Bray avatar Simon Brayorcid logoKrzysztof Poterlowicz avatar Krzysztof PoterlowiczGildas Le Corguillé avatar Gildas Le Corguilléorcid logoBjörn Grüning avatar Björn Grüningorcid logoArmin Dadras avatar Armin Dadrasorcid logoAurélien F. A. Moumbock avatar Aurélien F. A. Moumbockorcid logoHelena Rasche avatar Helena Rasche

Funding

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

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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.
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de.NBI
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ELIXIR Europe

References