Subject: Chemistry
Author Organization: Max-Planck-Institut für Kohlenforschung
Study Type: simulation/modelling
1 to 2 of 2 Results
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... |
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... |