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- 2018
-
Mark
QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
(2018)
- Thesis › Doctoral thesis (compilation)
-
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
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
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
- 2016
-
Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Misini Ignjatović, Majda ; Caldararu, Octav LU ; Dong, Geng LU ; Muñoz-Gutierrez, Camila ; Adasme-Carreño, Francisco and Ryde, Ulf LU
(2016)
In Journal of Computer-Aided Molecular Design
30(9).
p.707-730
- Contribution to journal › Article