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- 2011
-
Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
Heimdal, Jimmy LU ; Kaukonen, Markus LU ; Srnec, Martin ; Rulisek, Lubomir LU and Ryde, Ulf LU
(2011)
In ChemPhysChem
12(Online: 29 SEP 2011).
p.3337-3347
- Contribution to journal › Article
-
Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
Hu, LiHong LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(8).
p.2452-2463
- Contribution to journal › Article
-
Mark
Conformational Dependence of Isotropic Polarizabilities
Söderhjelm, Pär LU ; Kongsted, Jacob LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(5).
p.1404-1414
- Contribution to journal › Article
-
Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
Yu, Lian ; Greco, Claudio ; Bruschi, Maurizio ; Ryde, Ulf LU
; De Gioia, Luca
and Reiheet, Markus
(2011)
In Inorganic Chemistry
50(9).
p.3888-3900
- Contribution to journal › Article
-
Mark
On the Convergence of QM/MM Energies
Hu, LiHong LU ; Soederhjelm, Paer and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(3).
p.761-777
- Contribution to journal › Article
-
Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
Ryde, Ulf LU
; Mata, Ricardo A
and Grimme, Stefan
(2011)
In Dalton Transactions
40(Online 19 Aug 2011).
p.11176-11183
- Contribution to journal › Article
-
Mark
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
- Contribution to journal › Article
- 2010
-
Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
Bruschi, Maurizio ; Greco, Claudio ; Bertini, Luca ; Fantucci, Piercarlo ; Ryde, Ulf LU
and Gioia, Luca De
(2010)
In Journal of the American Chemical Society
132(14).
p.4992-4992
- Contribution to journal › Article
-
Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
Vancoillie, Steven ; Chalupský, Jakub ; Ryde, Ulf LU
; Solomon, Edward I
; Pierloot, Kristine
; Neese, Frank
and Rulíšek, Lubomír
(2010)
In The Journal of Physical Chemistry Part B
114(22).
p.7692-7702
- Contribution to journal › Article
-
Mark
How to obtain statistically converged MM/GBSA results.
Genheden, Samuel LU and Ryde, Ulf LU
(2010)
In Journal of Computational Chemistry
31(Online 13 Jul 2009).
p.837-846
- Contribution to journal › Article