ARCHIVE
azobox_EE.tar.gz (1.79 kB)
ARCHIVE
azoboxes.tar.gz (12 kB)
ARCHIVE
complex_EE.tar.gz (2.23 kB)
ARCHIVE
complexes.tar.gz (11.8 kB)
ARCHIVE
guest.tar.gz (0.65 kB)
ARCHIVE
half.tar.gz (1.69 kB)
DATASET
summary_all.xlsx (1.13 MB)
1/0
A Dynamic and Responsive Host in Action Light-Controlled Molecular Encapsulation
dataset
posted on 2021-09-12, 21:19 authored by Sean T J Ryan, Jesús Del Barrio, Daniel F. Ryan, Oren A. Scherman, Reynier Suardiaz Del Rio, Edina RostaThis data contains the geometries, energies, frequency, solvent, and PES scan calculations.
The files are compressed as tarballs.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.
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
Find out more...
