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- 2022
-
Mark
Combining crystallography with quantum mechanics
Bergmann, Justin LU ; Oksanen, Esko LU and Ryde, Ulf LU
(2022)
In Current Opinion in Structural Biology
72.
p.18-26
- Contribution to journal › Scientific review
-
Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
- Contribution to journal › Article
-
Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
Jafari, Sonia ; Tavares Santos, Yakini A. ; Bergmann, Justin LU ; Irani, Mehdi LU and Ryde, Ulf LU
(2022)
In Inorganic Chemistry
61(16).
p.5991-6007
- Contribution to journal › Article
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm LU ; L. Samways, Marley ; Misini Ignjatović, Majda LU ; W. Essex, Jonathan and Ryde, Ulf LU
(2022)
In ACS Physical Chemistry Au
2(3).
p.247-259
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
- Contribution to journal › Article
-
Mark
Extending relativistic linear response theory to address solvent effects
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
Jiang, Hao LU
; Svensson, Oskar K. G.
LU
and Ryde, Ulf
LU
(2022)
In Inorganic Chemistry
61(45).
p.18067-18076
- Contribution to journal › Article
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao LU
; Svensson, Oskar K. G.
LU
; Cao, Lili
LU
and Ryde, Ulf
LU
(2022)
In Angewandte Chemie (International edition)
61(39).
- Contribution to journal › Article
-
Mark
Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
Koder Hamid, Mona LU ; Månsson, Linda K. LU ; Meklesh, Viktoriia LU ; Persson, Per LU and Skepö, Marie LU
(2022)
In Frontiers in Molecular Biosciences
9.
- Contribution to journal › Article