Hole Hopping through Cytochrome P450

Autor: L. Perry Hicks, Maria Harris Rasmussen, Brian C. Sanders, Andreas Lynge Vishart, Jay R. Winkler, Mette L. H. Sørensen, Thorsten Hansen, Jacob Kongsted, Harry B. Gray

Publikováno v: Sørensen, M L H, Sanders, B C, Hicks, L P, Rasmussen, M H, Vishart, A L, Kongsted, J, Winkler, J R, Gray, H B & Hansen, T 2020, ' Hole Hopping through Cytochrome P450 ', The Journal of Physical Chemistry B, vol. 124, no. 15, pp. 3065-3073 . https://doi.org/10.1021/acs.jpcb.9b09414
Sørensen, M L H, Sanders, B C, Hicks, L P, Rasmussen, M H, Vishart, A L, Kongsted, J, Winkler, J R, Gray, H B & Hansen, T 2020, ' Hole Hopping through Cytochrome P450 ', Journal of Physical Chemistry B, vol. 124, no. 15, pp. 3065-3073 . https://doi.org/10.1021/acs.jpcb.9b09414
J Phys Chem B

High-potential iron-oxo species are intermediates in the catalytic cycles of oxygenase enzymes. They can cause heme degradation and irreversible oxidation of nearby amino acids. We have proposed that there are protective mechanisms in which hole hopp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5a1337eb8fcd68bb2e786b11cf54ee3
https://doi.org/10.1021/acs.jpcb.9b09414

Graphical user interface for an easy and reliable construction of input files to CP2K

Autor: Andreas Lynge Vishart, Nicolai Ree, Kurt V. Mikkelsen

Publikováno v: Journal of molecular modeling. 25(5)

Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed to run a CP2K calculation as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95c956761b3ad4f6a2ade0baeeb65038
https://pubmed.ncbi.nlm.nih.gov/30969377