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- 2025
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Mark
The CuB site in particulate methane monooxygenase may be used to produce hydrogen peroxide
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- Contribution to journal › Article
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Mark
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
2025) In Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
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- Contribution to journal › Article
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Mark
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
2025) In Journal of Chemical Information and Modeling(
- Contribution to journal › Article
- 2024
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Mark
H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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Mark
CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase – Analogies and Differences to the Native Enzyme
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- Contribution to journal › Article
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Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
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- Contribution to journal › Article
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Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
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- Contribution to journal › Article
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Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
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- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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- Contribution to journal › Article