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- polymer-sugars Public
- Arginine-Hydrophobic-Polymer Public
Input files, parameters, and analysis codes for "Flipping Out: Role of Arginine in Hydrophobic Interactions and Biological Formulation Design"
- sampel-group.github.io Public
- capSACIN Public
- solvent-inclusive-mlmm Public
Files to reproduce results of a study on solvent-inclusive ML/MM simulations
- pointnet_crystal Public
- LeaPP_Zenodo Public
This directory serves as a redirect to the example codes from LeaPP manuscript (Hall, S. W.; Minh, P.; Sarupria, S. LeaPP: Learning Pathways to Polymorphs through Machine Learning Analysis of Atomic Trajectories. Journal of Chemical Theory and Computation 2025, 21, 4121-4133, PMID: 40223228.) on Zenodo.
- RSeeds Public
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