Ulf Ryde
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- 2019
-
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
- 2018
-
Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
Alavi, Fatemeh Sadat ; Gheidi, Mahin ; Zahedi, Mansour ; Safari, Nasser and Ryde, Ulf LU
(2018)
In Dalton Transactions
47(25).
p.8283-8291
- Contribution to journal › Article
-
Mark
On the difference between additive and subtractive QM/MM calculations
- Contribution to journal › Article
-
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
Can MM/GBSA calculations be sped up by system truncation?
Misini Ignjatović, Majda LU ; Mikulskis, Paulius LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2018)
In Journal of Computational Chemistry
39(7).
p.361-372
- Contribution to journal › Article
-
Mark
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
Jafari, Sonia ; Kazemi, Nadia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2018)
In Inorganic Chemistry
57(9).
p.4944-4958
- 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
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
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