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- 2018
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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
-
Mark
On the difference between additive and subtractive QM/MM calculations
- 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
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
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
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Caldararu, Octav LU ; Olsson, Martin A. LU ; Misini Ignjatović, Majda LU ; Wang, Meiting and Ryde, Ulf LU
(2018)
In Journal of Computer-Aided Molecular Design
32(10).
p.1027-1046
- Contribution to journal › Article
-
Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Dong, Geng LU ; Phung, Quan Manh ; Pierloot, Kristine and Ryde, Ulf LU
(2018)
In Inorganic Chemistry
57(24).
p.15289-15298
- Contribution to journal › Article
-
Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
Cao, Lili LU ; Caldararu, Octav LU and Ryde, Ulf LU
(2018)
In Journal of Chemical Theory and Computation
14(12).
p.6653-6678
- Contribution to journal › Article
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
Dong, Geng LU and Ryde, Ulf LU
(2018)
In Journal of Biological Inorganic Chemistry
23(8).
p.1243-1254
- 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