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Code Generation in ORCA with AGE II. Calculation Data.
May 21, 2024
Papadopoulos, Anastasios, 2024, "Code Generation in ORCA with AGE II. Calculation Data.", https://doi.org/10.17617/3.CWGUUL, Edmond, V1
Repository containing the ORCA, MRCC and CFOUR output files that showcase the new capabilities of the ORCA's code generator, the Automated Generator Environment (AGE).
Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data
Mar 4, 2024
Pantazis, Dimitrios A.; Bhattacharjee, Sinjini; Daidone, Isabella; Arra, Srilatha, 2023, "Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data", https://doi.org/10.17617/3.S2DPUE, Edmond, V2
Primary computational data used in multiscale studies of the CP43 photosynthetic antenna.
Water Channels in Fully Hydrated Cyanobacterial Photosystem II
Jun 7, 2023
Pantazis, Dimitrios; Sirohiwal, Abhishek, 2022, "Water Channels in Fully Hydrated Cyanobacterial Photosystem II", https://doi.org/10.17617/3.B2AKNU, Edmond, V2
Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based on the 3WU2 PSII model, but with fully completed/remodeled protein sequence and cofactor assignment. T...
Protein NMR Data for "Chemoselective umpolung of thiols to episulfoniums for cysteine bioconjugation"
Mar 31, 2023
Farès, Christophe, 2023, "Protein NMR Data for "Chemoselective umpolung of thiols to episulfoniums for cysteine bioconjugation"", https://doi.org/10.17617/3.DD3QX6, Edmond, V1
This entry includes all the protein NMR data used in the manuscript "Chemoselective umpolung of thiols to episulfoniums for cysteine bioconjugation" by Philipp Hartmann et al.. The data includes the raw and processed NMR data leading to the 1H, 13C and 15N chemical shift assignme...
DLPNO-CCSD(T) calculations for mononuclear Fe complexes
May 6, 2022
Drosou, Maria; Pantazis, Dimitrios A., 2022, "DLPNO-CCSD(T) calculations for mononuclear Fe complexes", https://doi.org/10.17617/3.XWIA1R, Edmond, V1
Orca output files of DLPNO-CCSD(T) calculations on Fe complexes. Based on these results electronic energy differences between the high- and low-spin state isomers can be computed. Each directory contains results for each of the complexes as numbered in the original research paper...
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