Ulf Ryde
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- 2016
-
Mark
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
- Contribution to journal › Article
-
Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
Olsson, Martin A. LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2016)
In Journal of Computational Chemistry
37(17).
p.1589-1600
- Contribution to journal › Article
-
Mark
O2 activation in salicylate 1,2-dioxygenase : A QM/MM study reveals the role of His162
- Contribution to journal › Article
-
Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
Fouda, Adam and Ryde, Ulf LU
(2016)
In Journal of Chemical Theory and Computation
12(11).
p.5667-5679
- Contribution to journal › Article
-
Mark
Computational Studies of Molybdenum and Tungsten Enzymes
Ryde, Ulf LU
; Dong, Geng
LU
; Li, Jilai
LU
; Feldt, Milica
and Mata, Ricardo A
(2016)
In RSC Metallobiology
2017-January(7).
p.275-321
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Misini Ignjatović, Majda ; Caldararu, Octav LU ; Dong, Geng LU ; Muñoz-Gutierrez, Camila ; Adasme-Carreño, Francisco and Ryde, Ulf LU
(2016)
In Journal of Computer-Aided Molecular Design
30(9).
p.707-730
- Contribution to journal › Article
-
Mark
Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2016)
In Journal of Molecular Catalysis B: Enzymatic
131.
p.18-30
- Contribution to journal › Article
-
Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
- Contribution to journal › Article
-
Mark
QM/MM Calculations on Proteins
- Contribution to journal › Article
- 2015
-
Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
Hedegard, Erik Donovan ; Kongsted, Jacob and Ryde, Ulf LU
(2015)
In Angewandte Chemie (International edition)
54(21).
p.6246-6250
- Contribution to journal › Article