Ulf Ryde
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- 2019
-
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
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
Extremely large differences in DFT energies for nitrogenase models
- Contribution to journal › Article
-
Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
Kumar, Rohit LU ; Peterson, Kristoffer LU ; Misini Ignjatović, Majda LU ; Leffler, Hakon LU ; Ryde, Ulf LU
; Nilsson, Ulf J.
LU
and Logan, Derek T.
LU
(2019)
In Organic and Biomolecular Chemistry
17(5).
p.1081-1089
- Contribution to journal › Article
-
Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
Verteramo, Maria Luisa LU ; Stenström, Olof LU ; Ignjatović, Majda Misini LU ; Caldararu, Octav LU ; Olsson, Martin A. LU ; Manzoni, Francesco LU ; Leffler, Hakon LU ; Oksanen, Esko LU ; Logan, Derek T. LU
and Nilsson, Ulf J.
LU
, et al.
(2019)
In Journal of the American Chemical Society
141(5).
p.2012-2026
- 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
- 2018
-
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
Assessing the stability of free-energy perturbation calculations by performing variations in the method
Manzoni, Francesco LU and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(4).
p.529-536
- Contribution to journal › Article