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Hydrogen bond graphs
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Classroom Contents
MD Simulations and Machine Learning to Quantify Interfacial Hydrophobicity
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- 1 Intro
- 2 Combining Molecular Dynamics Simulations and Learning to Quantify Interfacial Hydrophobic
- 3 Motivation: Hydrophobicity of idealized and real interfaces
- 4 Hydration free energy of cavity as descriptor of hydrophobicity
- 5 Density matrices - orientation information
- 6 Density matrices-performance compariso
- 7 Hydrogen bond graphs
- 8 Topological data analysis
- 9 Euler Characteristic is stable
- 10 Human-selected water order parameters
- 11 Feature selection with LASSO regression
- 12 Analysis of important features
- 13 Acknowledgements
