Ulf Ryde
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- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
Sumner, Sophie ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(9).
p.4205-4214
- 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
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
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
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
Godschalk, Frithjof ; Genheden, Samuel LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Physical Chemistry Chemical Physics
15(20).
p.7731-7739
- 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
-
Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
- Contribution to journal › Scientific review
- 2012
-
Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
Heimdal, Jimmy LU and Ryde, Ulf LU
(2012)
In Physical chemistry chemical physics : PCCP
14(36).
p.12592-12604
- Contribution to journal › Article