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- 2018
-
Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Dong, Geng LU ; Ryde, Ulf LU
; Aa Jensen, Hans Jørgen
and Hedegård, Erik D.
LU
(2018)
In Physical Chemistry Chemical Physics
20(2).
p.794-801
- Contribution to journal › Article
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
Dong, Geng LU ; Cao, Lili LU and Ryde, Ulf LU
(2018)
In Journal of Biological Inorganic Chemistry
23(2).
p.221-229
- Contribution to journal › Article
-
Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
Cao, Lili LU ; Caldararu, Octav LU ; Rosenzweig, Amy C. and Ryde, Ulf LU
(2018)
In Angewandte Chemie - International Edition
57(1).
p.162-166
- Contribution to journal › Article
-
Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
Olsson, Martin A. LU ; García-Sosa, Alfonso T. and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(1).
p.211-224
- Contribution to journal › Article
-
Mark
QM/MM study of the reaction mechanism of sulfite oxidase
Caldararu, Octav LU ; Feldt, Milica ; Cioloboc, Daniela ; Van Severen, Marie Céline LU ; Starke, Kerstin LU ; Mata, Ricardo A. ; Nordlander, Ebbe LU and Ryde, Ulf LU
(2018)
In Scientific Reports
8(1).
- Contribution to journal › Article
-
Mark
Molecular mechanism of lytic polysaccharide monooxygenases
- Contribution to journal › Article
- 2017
-
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
-
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
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
-
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