Tutorial Review on the Set‐Up and Running of Quantum Mechanical Cluster Models for Enzymatic Reaction Mechanisms
Enzymes turnover substrates into products with amazing efficiency and selectivity and as
such have great potential for use in biotechnology and pharmaceutical applications …
such have great potential for use in biotechnology and pharmaceutical applications …
Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics
In this work, we introduce a differentiable implementation of the local natural orbital coupled
cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD …
cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD …
Atomic-level insights into bioinspired Fe/Ni bimetallic active sites on carbon nitrides for electrocatalytic O2 evolution
Atomically dispersed active speices on nanomaterials have shown greate promise for
various catalytic reactions. In this work, bioinspired bimetallic materials (FeNi-CN) are …
various catalytic reactions. In this work, bioinspired bimetallic materials (FeNi-CN) are …
Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe] …
The active site of [NiFe]-hydrogenases contains a strictly-conserved pendant arginine, the
guanidine head group of which is suspended immediately above the Ni and Fe atoms …
guanidine head group of which is suspended immediately above the Ni and Fe atoms …
Catalytic Bias and Redox-Driven Inactivation of the Group B FeFe Hydrogenase CpIII
A Fasano, A Jacq-Bailly, J Wozniak, V Fourmond… - ACS …, 2024 - ACS Publications
The biodiversity of hydrogenases, the enzymes that oxidize and produce H2, is only just
beginning to be explored. Here, we use direct electrochemistry to characterize two enzymes …
beginning to be explored. Here, we use direct electrochemistry to characterize two enzymes …
Light‐Induced Electron Transfer in a [NiFe] Hydrogenase Opens a Photochemical Shortcut for Catalytic Dihydrogen Cleavage
C Karafoulidi‐Retsou, C Lorent, S Katz… - Angewandte Chemie …, 2024 - Wiley Online Library
Abstract [NiFe] hydrogenases catalyze the reversible cleavage of molecular hydrogen into
protons and electrons. Here, we have studied the impact of temperature and illumination on …
protons and electrons. Here, we have studied the impact of temperature and illumination on …
Lichtinduzierter Elektronentransfer in einer [NiFe]‐Hydrogenase: Eine Photochemische Abkürzung für die Katalytische Wasserstoffspaltung
C Karafoulidi‐Retsou, C Lorent, S Katz… - Angewandte …, 2024 - Wiley Online Library
Abstract [NiFe]‐Hydrogenasen katalysieren die reversible Spaltung von molekularem
Wasserstoff in Protonen und Elektronen. Hier untersuchen wir mittels IR‐und EPR …
Wasserstoff in Protonen und Elektronen. Hier untersuchen wir mittels IR‐und EPR …
Catalytic bias and redox-driven inactivation of ancestral FeFe hydrogenases from group B2
The biodiversity of hydrogenases, the enzymes that oxidize and produce H2, is only just
beginning to be explored. Here we use direct electrochemistry to characterize two enzymes …
beginning to be explored. Here we use direct electrochemistry to characterize two enzymes …