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- 2019
-
Mark
Evaluating Models of Varying Complexity of Crowded Intrinsically Disordered Protein Solutions against SAXS
Fagerberg, Eric LU ; Lenton, Samuel LU and Skepö, Marie LU
(2019)
In Journal of Chemical Theory and Computation
15(12).
p.6968-6983
- Contribution to journal › Article
-
Mark
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale
- Contribution to journal › Article
-
Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
- Contribution to journal › Article
- 2018
-
Mark
Specific Cation Effects on SCN– in Bulk Solution and at the Air−Water Interface
Tesei, Giulio LU ; Aspelin, Vidar LU and Lund, Mikael LU
(2018)
In The Journal of Physical Chemistry Part B
122(19).
p.5094-5105
- Contribution to journal › Article
-
Mark
Small and Large, Charged Molecules in Solution and at Interfaces
(2018)
- Thesis › Doctoral thesis (compilation)
-
Mark
Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
- Contribution to journal › Article
-
Mark
Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
Cragnell, Carolina LU ; Rieloff, Ellen LU and Skepö, Marie LU
(2018)
In Journal of Molecular Biology
430(16).
p.2478-2492
- Contribution to journal › Article
-
Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
Manzoni, Francesco LU and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(4).
p.529-536
- Contribution to journal › Article
-
Mark
QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
(2018)
- Thesis › Doctoral thesis (compilation)
-
Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
Vazdar, Mario ; Heyda, Jan ; Mason, Philip E. ; Tesei, Giulio LU ; Allolio, Christoph ; Lund, Mikael LU
and Jungwirth, Pavel
(2018)
In Accounts of Chemical Research
51(6).
p.1455-1464
- Contribution to journal › Article