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- 2021
-
Mark
Structural transitions at electrodes, immersed in simple ionic liquid models
- Contribution to journal › Article
-
Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
Caldararu, Octav LU ; Ekberg, Vilhelm LU ; Logan, Derek T. LU
; Oksanen, Esko
LU
and Ryde, Ulf
LU
(2021)
In Acta Crystallographica Section D: Structural Biology
77.
p.1099-1115
- Contribution to journal › Article
-
Mark
Charge Regulation during Amyloid Formation of α-Synuclein
Pálmadóttir, Tinna LU ; Malmendal, Anders LU ; Leiding, Thom LU ; Lund, Mikael LU
and Linse, Sara
LU
(2021)
In Journal of the American Chemical Society
143(20).
p.7777-7791
- Contribution to journal › Article
-
Mark
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
Jephthah, Stephanie LU ; Pesce, Francesco ; Lindorff-Larsen, Kresten and Skepö, Marie LU
(2021)
In Journal of Chemical Theory and Computation
17(10).
p.6634-6646
- Contribution to journal › Article
-
Mark
Direct Evidence for Reaction between Cellulose and CO2from Nuclear Magnetic Resonance
Gunnarsson, Maria LU ; Bernin, Diana ; Hasani, Merima ; Lund, Mikael LU
and Bialik, Erik
LU
(2021)
In ACS Sustainable Chemistry and Engineering
9(42).
p.14006-14011
- Contribution to journal › Article
-
Mark
Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes
Temperton, Robert H. LU ; Guo, Meiyuan LU ; D’Acunto, Giulio LU ; Johansson, Niclas LU ; Rosemann, Nils W. LU ; Prakash, Om LU ; Wärnmark, Kenneth LU ; Schnadt, Joachim LU
; Uhlig, Jens
LU
and Persson, Petter
LU
(2021)
In Scientific Reports
11(1).
- Contribution to journal › Article
-
Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
Ekberg, Vilhelm LU and Ryde, Ulf LU
(2021)
In Journal of Chemical Theory and Computation
17(8).
p.5379-5391
- Contribution to journal › Article
-
Mark
Electrostatics Drive Oligomerization and Aggregation of Human Interferon Alpha-2a
Pohl, Christin LU ; Polimeni, Marco LU ; Indrakumar, Sowmya ; Streicher, Werner ; Peters, Günther H.J. ; Nørgaard, Allan ; Lund, Mikael LU
and Harris, Pernille
(2021)
In Journal of Physical Chemistry B
125(50).
p.13657-13669
- Contribution to journal › Article
- 2020
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
- Contribution to journal › Article
-
Mark
Computational Studies of Nitrogenase
(2020)
- Thesis › Doctoral thesis (compilation)