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- 2018
-
Mark
Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces
(2018)
- Book/Report › Book
-
Mark
Multiconfigurational short-range density-functional theory for open-shell systems
- 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
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
-
Mark
Binding of Divalent Cations to Insulin : Capillary Electrophoresis and Molecular Simulations
- Contribution to journal › Article
-
Mark
Reaction mechanism of metalloenzymes studied by theoretical methods
(2018)
- Thesis › Doctoral thesis (compilation)
-
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