Ulf Ryde

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2011
Mark A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computational Chemistry 32(2). p.187-195
- Contribution to journal › Article
Mark Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
Genheden, Samuel ^LU ; Mikulskis, Paulius ^LU ; Hu, LiHong ^LU ; Kongsted, Jacob ; Söderhjelm, Pär and Ryde, Ulf ^LU (2011) In Journal of the American Chemical Society 133(33). p.13081-13092
- Contribution to journal › Article
Mark Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
Greco, Claudio ; Fantucci, Piercarlo ; Ryde, Ulf ^LU and de Gioia, Luca (2011) In International Journal of Quantum Chemistry 111(14). p.3949-3960
- Contribution to journal › Article
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 Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
Srnec, Martin ; Ryde, Ulf ^LU and Rulisek, Lubomir (2011) In Faraday Discussions 148. p.41-53
- Contribution to journal › Article
Mark Arguments for a narrow species concept in Rubus sect. Corylifolii
Ryde, Ulf ^LU (2011) In Nordic Journal of Botany 29(6). p.708-721
- 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 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 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

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