Ulf Ryde

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2017
Mark H₂ binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
Dong, Geng ^LU ; Phung, Quan Manh ; Hallaert, Simon D. ; Pierloot, Kristine and Ryde, Ulf ^LU (2017) In Physical Chemistry Chemical Physics 19(16). p.10590-10601
- Contribution to journal › Article
Mark How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
Ryde, Ulf ^LU (2017) In Journal of Chemical Theory and Computation 13(11). p.5745-5752
- Contribution to journal › Article
Mark Effect of the protein ligand in DMSO reductase studied by computational methods
Dong, Geng ^LU and Ryde, Ulf ^LU (2017) In Journal of Inorganic Biochemistry 171. p.45-51
- Contribution to journal › Article
Mark Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2017) In Journal of Physical Chemistry B 121(35). p.8242-8262
- Contribution to journal › Article
Mark QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
Alavi, Fatemeh Sadat ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf ^LU (2017) In Journal of Physical Chemistry B 121(51). p.11427-11436
- Contribution to journal › Article
Mark Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
Manzoni, Francesco ^LU ; Uranga, Jon ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2017) In Journal of Chemical Information and Modeling 57(11). p.2865-2873
- Contribution to journal › Article
2016
Mark Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
Dong, Geng ^LU and Ryde, Ulf ^LU (2016) In Journal of Biological Inorganic Chemistry 21(3). p.383-394
- Contribution to journal › Article
Mark Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
Olsson, Martin A. ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2016) In Journal of Computational Chemistry 37(17). p.1589-1600
- Contribution to journal › Article
Mark Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
Fouda, Adam and Ryde, Ulf ^LU (2016) In Journal of Chemical Theory and Computation 12(11). p.5667-5679
- Contribution to journal › Article
Mark O₂ activation in salicylate 1,2-dioxygenase : A QM/MM study reveals the role of His162
Dong, Geng ^LU and Ryde, Ulf ^LU (2016) In Inorganic Chemistry 55(22). p.11727-11735
- Contribution to journal › Article

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