hands-on tutorial
High Throughput Molecular Dynamics and Analysis
The questions this addresses are:
- How are protein-ligand systems parameterized for molecular dynamics simulation?
- What kind of analysis can be carried out on molecular trajectories?
- How can high-throughput MD be used to study multiple ligands?
The objectives are:
- Learn about force-fields and MD parameterization
- Learn how to conduct MD simulation and analysis for a protein-ligand system
- Understand how different molecular interactions contribute to the binding affinity of various ligands for the Hsp90 protein.
Licence: Creative Commons Attribution 4.0 International
Keywords: Computational chemistry
Target audience: Students
Resource type: hands-on tutorial
Version: 18
Status: Active
Prerequisites:
Introduction to Galaxy Analyses
Learning objectives:
Learn about force-fields and MD parameterization
- Learn how to conduct MD simulation and analysis for a protein-ligand system
- Understand how different molecular interactions contribute to the binding affinity of various ligands for the Hsp90 protein.
Date modified: 2024-06-14
Date published: 2020-05-20
Contributors: Björn Grüning, Christopher Barnett, Simon Bray, Tharindu Senapathi
Scientific topics: Computational chemistry
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