Training materials
Scientific topics: Computational chemistry or Data management
and Authors: Alex Ostrovsky or Dayane Araujo or Donny Vrins or Jessica Kirkpatrick krkptrc2@illinois.edu or Simon Bray
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Video
ELIXIR-CONVERGE - The why of research data management
• beginnerData management FAIR data Data submission, annotation, and curation Data security Data integration and warehousing Data Life Cycle Data Steward Data Data access management Data management plan Data managment plan Data handling ELIXIR-CONVERGE -
hands-on tutorial
Protein-ligand docking
•• intermediateComputational chemistry -
hands-on tutorial
Protein target prediction of a bioactive ligand with Align-it and ePharmaLib
•• intermediateComputational chemistry -
hands-on tutorial
Hands-on for 'Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring' tutorial
•• intermediatecomputational-chemistry covid19 one-health -
hands-on tutorial
Running molecular dynamics simulations using GROMACS
•• intermediateComputational chemistry -
hands-on tutorial
High Throughput Molecular Dynamics and Analysis
••• advancedComputational chemistry -
hands-on tutorial
Analysis of molecular dynamics simulations
•• intermediateComputational chemistry -
hands-on tutorial
Running molecular dynamics simulations using NAMD
•• intermediateComputational chemistry -
hands-on tutorial
Setting up molecular systems
•• intermediateComputational chemistry