Ulf Ryde
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- 2014
-
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
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
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
- 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
- 2013
-
Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
Irani, Mehdi LU ; Törnvall, Ulrika LU ; Genheden, Samuel LU ; Wittrup Larsen, Marianne ; Hatti-Kaul, Rajni LU and Ryde, Ulf LU
(2013)
In Biochemistry
52(7).
p.1280-1289
- Contribution to journal › Article
-
Mark
How are hydrogen bonds modified by metal binding?
Husberg, Charlotte and Ryde, Ulf LU
(2013)
In Journal of Biological Inorganic Chemistry
18(5).
p.499-522
- Contribution to journal › Article
-
Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
Van Severen, Marie-Celine ; Ryde, Ulf LU
; Parisel, Olivier
and Piquernal, Jean-Philip
(2013)
In Journal of Chemical Theory and Computation
9(5).
p.2416-2424
- Contribution to journal › Article
-
Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
Li, Xichen ; Sproviero, Eduardo M. ; Ryde, Ulf LU
; Batista, Victor S.
and Chen, Guangju
(2013)
In International Journal of Quantum Chemistry
113(4).
p.474-478
- Contribution to journal › Article
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
Hu, LiHong LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9.
p.640-649
- Contribution to journal › Article
-
Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
Li, Jilai LU ; Mata, Ricardo A. and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(3).
p.1799-1807
- Contribution to journal › Article