Ulf Ryde
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- 2019
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf LU
and Greco, Claudio
LU
(2019)
In Journal of Catalysis
p.201-205
- Contribution to journal › Article
-
Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
Wang, Meiting ; Mei, Ye and Ryde, Ulf LU
(2019)
In Journal of Chemical Theory and Computation
15(4).
p.2659-2671
- Contribution to journal › Article
-
Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
Caldararu, Octav LU ; Oksanen, Esko LU ; Ryde, Ulf LU
and Hedegård, Erik D.
LU
(2019)
In Chemical Science
10(2).
p.576-586
- Contribution to journal › Article
-
Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
Caldararu, Octav LU ; Manzoni, Francesco LU ; Oksanen, Esko LU ; Logan, Derek T. LU
and Ryde, Ulf
LU
(2019)
In Acta Crystallographica Section D: Structural Biology
75.
p.368-380
- Contribution to journal › Article
-
Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
Alavi, Fatemeh Sadat ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf LU
(2019)
In Theoretical Chemistry Accounts
138(5).
- Contribution to journal › Article
-
Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
- Contribution to journal › Article
-
Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
Rovaletti, Anna ; Bruschi, Maurizio ; Moro, Giorgio ; Cosentino, Ugo ; Greco, Claudio LU and Ryde, Ulf LU
(2019)
In Inorganics
7(11).
- Contribution to journal › Article
-
Mark
Why does sulfite reductase employ siroheme?
Brânzanic, Adrian M.V. ; Ryde, Ulf LU
and Silaghi-Dumitrescu, Radu
(2019)
In Chemical Communications
55(93).
p.14047-14049
- Contribution to journal › Article
-
Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
Kumar, Rohit LU ; Ignjatović, Majda Misini LU ; Peterson, Kristoffer LU ; Olsson, Martin LU ; Leffler, Hakon LU ; Ryde, Ulf LU
; Nilsson, Ulf J.
LU
and Logan, Derek T.
LU
(2019)
In ChemMedChem
14(16).
p.1528-1536
- Contribution to journal › Article
-
Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
Caldararu, Octav LU ; Kumar, Rohit LU ; Oksanen, Esko LU ; Logan, Derek T. LU
and Ryde, Ulf
LU
(2019)
In Physical Chemistry Chemical Physics
21(33).
p.18149-18160
- Contribution to journal › Article