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Supplementary scripts and coordinates for the S2toS3 paper by Jinchan Liu from Batista lab (https://pubs.acs.org/doi/full/10.1021/jacs.4c02926)

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S2toS3

Here are the supplementary files for the S2toS3 paper by Jinchan Liu ([email protected])

The QMMM/ folder includes the coordinates for all states we optimized for Figure 2,3,4,6

The MD/ folder includes all the files required to reproduce our reults in Figure 5

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Supplementary scripts and coordinates for the S2toS3 paper by Jinchan Liu from Batista lab (https://pubs.acs.org/doi/full/10.1021/jacs.4c02926)

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