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 2022-03-02, 09:10 authored by Sean T J Ryan, Jesús Del Barrio, Daniel F. Ryan, Oren A. Scherman, Reynier Suardiaz Del Rio, Edina RostaMD.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
Find out more...Accurate free energy calculations for biomolecular catalysis of electron transfer
Engineering and Physical Sciences Research Council
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