hands-on tutorial
Hands-on for 'High Throughput Molecular Dynamics and Analysis' tutorial
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
Contributors: Björn Grüning, Christopher Barnett, Simon Bray, Tharindu Senapathi
Scientific topics: Computational chemistry
Activity log
