Ulf Ryde
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- 2015
-
Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
Genheden, Samuel ; Ryde, Ulf LU
and Söderhjelm, Pär
LU
(2015)
In Journal of Computational Chemistry
36(28).
p.2114-2124
- Contribution to journal › Article
- 2014
-
Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
Oksanen, Esko ; Blakeley, Matthew P ; El-Hajji, Mohamed ; Ryde, Ulf LU
and Budayova-Spano, Monika
(2014)
In PLoS ONE
9(1).
- Contribution to journal › Article
-
Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
Hedegard, Erik Donovan ; Knecht, Stefan ; Ryde, Ulf LU
; Kongsted, Jacob
and Saue, Trond
(2014)
In Physical Chemistry Chemical Physics
16(10).
p.4853-4863
- Contribution to journal › Article
-
Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
Sun, Xiaoli ; Geng, Caiyun ; Huo, Ruiping ; Ryde, Ulf LU
; Bu, Yuxiang
and Li, Jilai
LU
(2014)
In The Journal of Physical Chemistry Part B
118(6).
p.1493-1500
- Contribution to journal › Article
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Delcey, Mickael G. ; Pierloot, Kristine ; Phung, Quan M. ; Vancoillie, Steven ; Lindh, Roland and Ryde, Ulf LU
(2014)
In Physical Chemistry Chemical Physics
16(17).
p.7927-7938
- Contribution to journal › Article
-
Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
Van Severen, Marie-Céline LU ; Andrejić, Milica ; Li, Jilai LU ; Starke, Kerstin LU ; Mata, Ricardo A ; Nordlander, Ebbe LU and Ryde, Ulf LU
(2014)
In Journal of Biological Inorganic Chemistry
19(7).
p.1165-1179
- Contribution to journal › Article
-
Mark
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
de Visser, Sam P. ; Quesne, Matthew G. ; Martin, Bodo ; Comba, Peter and Ryde, Ulf LU
(2014)
In Chemical Communications
50.
p.262-282
- Contribution to journal › Scientific review
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
Andrejic, Milica ; Ryde, Ulf LU
; Mata, Ricardo A.
and Söderhjelm, Pär
LU
(2014)
In ChemPhysChem
15(15).
p.3270-3281
- Contribution to journal › Article
-
Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
- Contribution to journal › Article
-
Mark
A fundamental view of enthalpy-entropy compensation
- Contribution to journal › Article