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- 2014
-
Mark
Role of histidine for charge regulation of unstructured peptides at interfaces and in bulk.
Kurut Sabanoglu, Anil LU ; Henriques, Joao LU ; Forsman, Jan LU ; Skepö, Marie LU
and Lund, Mikael
LU
(2014)
In Proteins
82(4).
p.657-667
- Contribution to journal › Article
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
Andrejic, Milica ; Ryde, Ulf LU
; Mata, Ricardo A.
and Söderhjelm, Pär
LU
(2014)
In ChemPhysChem
15(15).
p.3270-3281
- Contribution to journal › Article
-
Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
Van Severen, Marie-Céline LU ; Andrejić, Milica ; Li, Jilai LU ; Starke, Kerstin LU ; Mata, Ricardo A ; Nordlander, Ebbe LU and Ryde, Ulf LU
(2014)
In Journal of Biological Inorganic Chemistry
19(7).
p.1165-1179
- Contribution to journal › Article
-
Mark
Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach.
- Contribution to journal › Article
-
Mark
Effect of patchwise slip on fluid flow
Pihl, Maria ; Jönsson, Bengt LU and Skepö, Marie LU
(2014)
In Microfluidics and Nanofluidics
17(2).
p.341-347
- Contribution to journal › Article
-
Mark
Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.
- Contribution to journal › Article
-
Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Molecular Modeling
20(6).
p.2273-2273
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim LU ; Genheden, Samuel LU ; Mata, Ricardo A ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2014)
In Journal of Computer-Aided Molecular Design
28(4).
p.375-400
- Contribution to journal › Article
-
Mark
Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions.
- Contribution to journal › Article
-
Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Chemical Information and Modeling
54(10).
p.2794-2806
- Contribution to journal › Article