File(s) under permanent embargo

Reason: MD.tar.gz and warehouse.tar.gz contain preliminary data and test calculations not explicitly mentioned in the publication. Access to this part of the dataset is restricted. Please see the link in 'REFERENCES' for the open files from this dataset.

A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation - Part 2

dataset
posted on 02.03.2022, 09:10 authored by Sean T J Ryan, Jesús Del Barrio, Daniel F. Ryan, Oren A. Scherman, Reynier Suardiaz Del Rio, Edina Rosta
MD.tar.gz and warehouse.tar.gz contain preliminary data and test calculations not explicitly mentioned in the publication. As we plan to include a link to this data in the final version of the article we prefer to keep restricted the access to this part of the data.

See the related dataset linked to under REFERENCES, containing the geometries, energies, frequency, solvent, and PES scan calculations.

'A Dynamic and Responsive Host in Action Light-Controlled Molecular Encapsulation' https://doi.org/10.18742/RDM01-51

Funding

Phosphate Processing in Enzymes: Structure, Dynamics and Chemistry

European Commission

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Accurate free energy calculations for biomolecular catalysis of electron transfer

Engineering and Physical Sciences Research Council

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History