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- 2024
-
Mark
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
Wang, Meiting LU ; Fan, Baoyi ; Lu, Wenfeng ; Ryde, Ulf LU
; Chang, Yuxiao
; Han, Di
; Lu, Jiarui
; Liu, Taigang
; Gao, Qinghe
and Chen, Changpo
, et al.
(2024)
In Molecules
29(11).
- Contribution to journal › Article
-
Mark
H2 formation from the E2–E4 states of nitrogenase
- Contribution to journal › Article
-
Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
- Contribution to journal › Article
-
Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
- Contribution to journal › Article
-
Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
Vysotskiy, Victor P. LU ; Filippi, Claudia and Ryde, Ulf LU
(2024)
In Journal of Physical Chemistry A
128(7).
p.1358-1374
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2024)
In International Journal of Biological Macromolecules
262.
- Contribution to journal › Article
-
Mark
Interplay of halogen bonding and solvation in protein-ligand binding
Verteramo, Maria Luisa LU ; Ignjatović, Majda Misini ; Kumar, Rohit LU ; Wernersson, Sven LU ; Ekberg, Vilhelm LU ; Wallerstein, Johan LU ; Carlström, Göran LU
; Chadimová, Veronika
; Leffler, Hakon
LU
and Zetterberg, Fredrik
, et al.
(2024)
In iScience
27(4).
- Contribution to journal › Article
- 2023
-
Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Zhai, Huanchen ; Lee, Seunghoon ; Cui, Zhi Hao ; Cao, Lili LU ; Ryde, Ulf LU
and Chan, Garnet Kin Lic
(2023)
In Journal of Physical Chemistry A
127(47).
p.9974-9984
- Contribution to journal › Article
-
Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2023)
In Journal of Physical Chemistry B
127(20).
p.4480-4495
- Contribution to journal › Article