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- 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
Hydrodynamic trapping measures the interaction between membrane-associated molecules
Junghans, Victoria LU ; Hladilkova, Jana LU ; Santos, Ana Mafalda ; Lund, Mikael LU
; Davis, Simon J.
and Jönsson, Peter
LU
(2018)
In Scientific Reports
8(1).
- Contribution to journal › Article
-
Mark
Many-body depletion forces of colloids in a polydisperse polymer dispersant in the long-chain limit
- 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 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
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
- Contribution to journal › Article
-
Mark
Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
Vazdar, Mario ; Heyda, Jan ; Mason, Philip E. ; Tesei, Giulio LU ; Allolio, Christoph ; Lund, Mikael LU
and Jungwirth, Pavel
(2018)
In Accounts of Chemical Research
51(6).
p.1455-1464
- 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
Rheology and shear jamming of frictional ellipses
- Contribution to journal › Article
-
Mark
Binding of Divalent Cations to Insulin : Capillary Electrophoresis and Molecular Simulations
- Contribution to journal › Article