Data Files Accompanying: “Amino Acids are Driven to the Interface by Salts and Acidic Environments”
Authors:  Kyle J. Angle, Christopher M. Nowak, Aakash Davasam, Abigail C. Dommer, Nicholas A. Wauer, Rommie. E. Amaro, Vicki H. Grassian
Journal: Journal of Physical Chemistry Letters

Contact:
Vicki H. Grassian, vhgrassian@ucsd.edu, Department of Chemistry & Biochemistry, University of California, San Diego 

Cite as:
Angle, Kyle J; Nowak, Christopher M.; Davasam, Aakash; Dommer, Abigail C.; Wauer, Nicholas A.; Amaro, Rommie E.; Grassian, Vicki H. (2022). Data from: Amino Acids are Driven to the Interface by Salts and Acidic Environments. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0RB74SB

The data used to create all the figures shown in the corresponding manuscript are provided here. For Figure S8, the raw data from which the carboxyl group location was calculated is provided. This will enable a reader interested in applying a different cutoff value to compute the percentage of frames where the Leu carboxylate group resides in the air. For Figure S9, the corresponding histograms are of the “.xvg” extension and have been stored separately.
A representative video of a pulling simulation is included to illustrate the behavior of Leu as it is pulled from water across the air-water interface.
Spartan calculations of amino acid IR spectra are also included and can be opened with the Spartan'20 software.
All experimental and computational methods are described in the Supporting Information corresponding to the manuscript. Numerical data presented here have the same units as shown in the corresponding figures.