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- 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
Multiconfigurational short-range density-functional theory for open-shell systems
- Contribution to journal › Article
-
Mark
On the difference between additive and subtractive QM/MM calculations
- Contribution to journal › Article
-
Mark
A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
- Contribution to journal › Article
-
Mark
Protein-water interactions studied by molecular dynamics simulations
(2018)
- Thesis › Doctoral thesis (compilation)
-
Mark
Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
Manzoni, Francesco LU ; Wallerstein, Johan LU
; Schrader, Tobias E
; Ostermann, Andreas
; Coates, Leighton
; Akke, Mikael
LU
; Blakeley, Matthew P
; Oksanen, Esko
LU
and Logan, Derek T
LU
(2018)
In Journal of Medicinal Chemistry
61(10).
p.4412-4420
- 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
-
Mark
The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study
Jansson, Maria LU ; Thuresson, Axel LU ; Plivelic, Tomás S. LU ; Forsman, Jan LU and Skepö, Marie LU
(2018)
In Journal of Colloid and Interface Science
513.
p.575-584
- 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