Ulf Ryde
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- 2018
-
Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
Olsson, Martin A. LU ; García-Sosa, Alfonso T. and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(1).
p.211-224
- Contribution to journal › Article
-
Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Dong, Geng LU ; Phung, Quan Manh ; Pierloot, Kristine and Ryde, Ulf LU
(2018)
In Inorganic Chemistry
57(24).
p.15289-15298
- Contribution to journal › Article
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
Dong, Geng LU and Ryde, Ulf LU
(2018)
In Journal of Biological Inorganic Chemistry
23(8).
p.1243-1254
- Contribution to journal › Article
-
Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Caldararu, Octav LU ; Olsson, Martin A. LU ; Misini Ignjatović, Majda LU ; Wang, Meiting and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(10).
p.1027-1046
- 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
Molecular mechanism of lytic polysaccharide monooxygenases
- Contribution to journal › Article
-
Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili LU ; Caldararu, Octav LU and Ryde, Ulf LU
(2018)
In Journal of Chemical Theory and Computation
14(12).
p.6653-6678
- 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