Ulf Ryde
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- 2011
-
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
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
Genheden, Samuel LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(11).
p.3768-3778
- 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
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
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
Greco, Claudio ; Silakov, Alexey ; Bruschi, Maurizio ; Ryde, Ulf LU
; De Gioia, Luca
and Lubitz, Wolfgang
(2011)
In European Journal of Inorganic Chemistry
p.1043-1049
- Contribution to journal › Article
-
Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf LU
and De Gioia, Luca
(2011)
In Journal of the American Chemical Society
133(46).
p.18742-18749
- Contribution to journal › Article
- 2010
-
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
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
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
-
Mark
An MM/3D-RISM approach for ligand binding affinities.
Genheden, Samuel LU ; Luchko, Tyler ; Gusarov, Sergey LU ; Kovalenko, Andriy and Ryde, Ulf LU
(2010)
In The Journal of Physical Chemistry Part B
114(25).
p.8505-8516
- Contribution to journal › Article