Computational Chemistry
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- 2018
-
Mark
On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations
Henriques, João LU ; Arleth, Lise ; Lindorff-Larsen, Kresten and Skepö, Marie LU
(2018)
In Journal of Molecular Biology
430(16).
p.2521-2539
- Contribution to journal › Article
-
Mark
Binding of Divalent Cations to Insulin : Capillary Electrophoresis and Molecular Simulations
- Contribution to journal › Article
-
Mark
On the difference between additive and subtractive QM/MM calculations
- Contribution to journal › Article
-
Mark
An overview of the transport of liquid molecules through structured polymer films, barriers and composites – Experiments correlated to structure-based simulations
Gårdebjer, Sofie LU ; Larsson, Mikael ; Gebäck, Tobias ; Skepö, Marie LU
and Larsson, Anette
(2018)
In Advances in Colloid and Interface Science
256.
p.48-64
- Contribution to journal › Article
-
Mark
Strong-coupling theory of counterions between symmetrically charged walls : From crystal to fluid phases
Šamaj, Ladislav ; Trulsson, Martin LU
and Trizac, Emmanuel
(2018)
In Soft Matter
14(20).
p.4040-4052
- Contribution to journal › Article
-
Mark
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
Jafari, Sonia ; Kazemi, Nadia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2018)
In Inorganic Chemistry
57(9).
p.4944-4958
- Contribution to journal › Article
-
Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf LU
(2018)
In Journal of Chemical Theory and Computation
14.
p.6613-6613
- Contribution to journal › Article
-
Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
- Contribution to journal › Article
-
Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
Ryde, Ulf LU
; Olsson, Martin
LU
and Steinmann, Casper
(2018)
In Journal of Chemical Theory and Computation
14.
p.3228-3228
- Contribution to journal › Article
-
Mark
Quantum Crystallography: Current Developments and Future Perspectives
Genoni, Alessandro ; Bučinský, Lukas ; Claiser, Nicolas ; Contreras‐García, Julia ; Dittrich, Birger ; Ryde, Ulf LU
and Grabowsky, Simon
(2018)
In Chemistry: A European Journal
24.
p.10881-10905
- Contribution to journal › Article