10 citations · 11 across the 2 of their papers we have counts for
5 papers
Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui +3
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is…
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?
Ernst D. Larsson, Geng Dong, Valera Veryazov +2
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient product…
Molecular mechanism of lytic polysaccharide monooxygenases
Erik D. Hedegård, Ulf Ryde
The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation…
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Geng Dong, Ulf Ryde, Hans Jørgen Aa. Jensen +1
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfigur…
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
Erik D. Hedegård, Ulf Ryde
Lytic polysaccharide monooxygenase (LPMO) enzymes have attracted considerable attention due to their ability to enhance polysaccharide depolymerization, making them interesting in…