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2025
Mark Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting ^LU ; Jiang, Hao ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Information and Modeling
- Contribution to journal › Article
Mark The Cu_B site in particulate methane monooxygenase may be used to produce hydrogen peroxide
Lundgren, Kristoffer J.M. ^LU ; Cao, Lili ^LU ; Torbjörnsson, Magne ^LU ; Hedegård, Erik D. ^LU and Ryde, Ulf ^LU (2025) In Dalton Transactions 54(8). p.3141-3156
- Contribution to journal › Article
Mark Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2025) In Inorganic Chemistry
- Contribution to journal › Article
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 ] −
Vysotskiy, Victor P. ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Physics 162(16).
- Contribution to journal › Article
2024
Mark Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Dalton Transactions 53(27). p.11500-11513
- Contribution to journal › Article
Mark H₂ formation from the E₂–E₄ states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375
- Contribution to journal › Article
Mark Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Inorganic Chemistry 63(34). p.15951-15963
- Contribution to journal › Article
Mark Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. ^LU ; Caldararu, Octav ^LU ; Oksanen, Esko and Ryde, Ulf ^LU (2024) In IUCrJ 11(Pt 6). p.921-937
- Contribution to journal › Article
Mark Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H₂O₂- versus O₂-Activation
Hagemann, Marlisa M. ^LU ; Wieduwilt, Erna K. ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2024) In Inorganic Chemistry 63(46). p.21929-21940
- Contribution to journal › Article
Mark CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase – Analogies and Differences to the Native Enzyme
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio (2024) In ChemPhysChem 25(13).
- Contribution to journal › Article

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