Ulf Ryde
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- 2017
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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
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Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
- Contribution to journal › Article
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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
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Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
- Contribution to journal › Article
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Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
- Contribution to journal › Article
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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
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Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Caldararu, Octav LU ; Olsson, Martin A. LU ; Riplinger, Christoph ; Neese, Frank and Ryde, Ulf LU
(2017)
In Journal of Computer-Aided Molecular Design
31(1).
p.87-106
- Contribution to journal › Article
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Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Olsson, Martin A. LU and Ryde, Ulf LU
(2017)
In Journal of Chemical Theory and Computation
13(5).
p.2245-2253
- Contribution to journal › Article
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Mark
Effect of the protein ligand in DMSO reductase studied by computational methods
- Contribution to journal › Article
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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