Coupled binuclear copper sites in biology: An experimentally-calibrated computational perspective
A Stańczak, I Kipouros, P Eminger, EM Dunietz… - Coordination Chemistry …, 2025 - Elsevier
The broad class of O 2-activating coupled-binuclear copper (CBC) metalloenzymes contain
a unique [Cu 2 O 2] catalytic core. This core is responsible for catalyzing challenging …
a unique [Cu 2 O 2] catalytic core. This core is responsible for catalyzing challenging …
Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials
VK Prasad, A Otero-de-la-Roza… - Journal of Chemical …, 2022 - ACS Publications
There has been significant interest in developing fast and accurate quantum mechanical
methods for modeling large molecular systems. In this work, by utilizing a machine learning …
methods for modeling large molecular systems. In this work, by utilizing a machine learning …
Small-basis set density-functional theory methods corrected with atom-centered potentials
VK Prasad, A Otero-de-la-Roza… - Journal of Chemical …, 2022 - ACS Publications
Density functional theory (DFT) is currently the most popular method for modeling
noncovalent interactions and thermochemistry. The accurate calculation of noncovalent …
noncovalent interactions and thermochemistry. The accurate calculation of noncovalent …
Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings
A Massolle, J Neugebauer - Faraday Discussions, 2020 - pubs.rsc.org
We investigate the possibility of describing interacting open-shell systems in high-spin and
broken-symmetry (BS) states with subsystem density-functional theory (sDFT). This …
broken-symmetry (BS) states with subsystem density-functional theory (sDFT). This …
Theoretical Investigation of the Enzymatic Reactivity of Coupled Binuclear Copper System (s)" Strongly Correlated" with Experiments
A Stańczak - 2024 - dspace.cuni.cz
Copper ions are, along with iron and zinc, one of the most commonly occurring metal ions in
biological systems. Their electronic structure-especially when it comes to (coupled) …
biological systems. Their electronic structure-especially when it comes to (coupled) …