Ulf Ryde
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- 2018
-
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
-
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
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
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
- 2017
-
Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Olsson, Martin A. LU and Ryde, Ulf LU
(2017)
In Journal of Chemical Theory and Computation
13(5).
p.2245-2253
- Contribution to journal › Article
-
Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Caldararu, Octav LU ; Olsson, Martin A. LU ; Riplinger, Christoph ; Neese, Frank and Ryde, Ulf LU
(2017)
In Journal of Computer-Aided Molecular Design
31(1).
p.87-106
- Contribution to journal › Article
-
Mark
Effect of the protein ligand in DMSO reductase studied by computational methods
- Contribution to journal › Article
-
Mark
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
Alavi, Fatemeh Sadat ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf LU
(2017)
In Journal of Physical Chemistry B
121(51).
p.11427-11436
- Contribution to journal › Article