Could you please inform us how to generate principal component analysis (PCA) for our Desmond-based MD simulations?

Mohammed Baqur Al-Shuhaib @Mohammed-Baqur-Al-Shuhaib

20 May 2024 1 2K Report

We have the MD simulation results for our docked protein-protein complexes using the Desomd tool. Could you please inform us how to perform the PCA (principal component analysis) for these results?

Jokin Ezenarro

Depends on what you want to study. Which are the results exactly? Which parametres do you want to assess in PCA?

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