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- 2019
-
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
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
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
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
-
Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
- 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
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