Ulf Ryde
171 – 180 of 326
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=""
width=""
height=""
allowtransparency="true"
frameborder="0">
</iframe>
- 2011
-
Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf LU
and De Gioia, Luca
(2011)
In ChemPhysChem
12(17).
p.3376-3382
- 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
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
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
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
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
Genheden, Samuel LU ; Nilsson, Ingemar and Ryde, Ulf LU
(2011)
In Journal of Chemical Information and Modeling
51(Online March 18, 2011).
p.947-958
- 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
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