Analyzing protein-nanocluster interactions with graph-based machine learning for molecular dynamics
In this work a custom graph convolutional network was succesfully constructed and trained to predict interaction energies in molecular dynamics simulations between Au25(SR)18 nanoclusters and BSA proteins based on their physical and chemical features. Data from molecular dynamics simulations was use...
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| Other Authors: | , , , , , |
| Format: | Master's thesis |
| Language: | eng |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://jyx.jyu.fi/handle/123456789/95736 |