Training materials
Keywords: Computational chemistry or dev or metadata
and Contributors: Bérénice Batut or Cyril Monjeaud or David Bouyssié or Michael Parkin or Simon Bray or Yvonne Kallberg
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lessons, e-learning
Introduction to Data Management Practices - Metadata
• beginnerData management FAIR data data organisation FAIR CONVERGE ontologies metadata Controlled vocabularies -
hands-on tutorial
Protein target prediction of a bioactive ligand with Align-it and ePharmaLib
•• intermediateComputational chemistry -
hands-on tutorial
Protein-ligand docking
•• intermediateComputational chemistry -
hands-on tutorial
Running molecular dynamics simulations using GROMACS
•• intermediateComputational chemistry -
hands-on tutorial
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring
•• intermediateComputational chemistry covid19 one-health -
hands-on tutorial
Analysis of molecular dynamics simulations
•• intermediateComputational chemistry -
hands-on tutorial
High Throughput Molecular Dynamics and Analysis
••• advancedComputational chemistry -
hands-on tutorial
Running molecular dynamics simulations using NAMD
•• intermediateComputational chemistry -
hands-on tutorial
Setting up molecular systems
•• intermediateComputational chemistry