Published January 11, 2023 | Version v1
Dataset Open

Data for Structural Features of Interfacial Water Predict the Hydrophobicity of Chemically Heterogeneous Surfaces

Creators

  • 1. University of Wisconsin-Madison

Description

Scripts, raw and processed data, Jupyter notebooks, and force field files for the simulations performed in:

B. C. Dallin, A. S. Kelkar, and R. C. Van Lehn. “Structural Features of Interfacial Water Predict the Hydrophobicity of Chemically Heterogeneous Surfaces.” Chemical Science 2023.

Notes

This work was supported by the National Science Foundation under grant number MCB-1817292 and grant number DMR-2044997. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. R. C. V. also acknowledges support from the 3M Non-Tenured Faculty Award.

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