Ulf Ryde
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- 2014
-
Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
Van Severen, Marie-Céline LU ; Andrejić, Milica ; Li, Jilai LU ; Starke, Kerstin LU ; Mata, Ricardo A ; Nordlander, Ebbe LU and Ryde, Ulf LU
(2014)
In Journal of Biological Inorganic Chemistry
19(7).
p.1165-1179
- Contribution to journal › Article
-
Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Molecular Modeling
20(6).
p.2273-2273
- Contribution to journal › Article
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
Andrejic, Milica ; Ryde, Ulf LU
; Mata, Ricardo A.
and Söderhjelm, Pär
LU
(2014)
In ChemPhysChem
15(15).
p.3270-3281
- Contribution to journal › Article
-
Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
Genheden, Samuel LU ; Akke, Mikael LU
and Ryde, Ulf
LU
(2014)
In Journal of Chemical Theory and Computation
10(1).
p.432-438
- Contribution to journal › Article
-
Mark
A fundamental view of enthalpy-entropy compensation
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim LU ; Genheden, Samuel LU ; Mata, Ricardo A ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2014)
In Journal of Computer-Aided Molecular Design
28(4).
p.375-400
- Contribution to journal › Article
-
Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Chemical Information and Modeling
54(10).
p.2794-2806
- Contribution to journal › Article
-
Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
Oksanen, Esko ; Blakeley, Matthew P ; El-Hajji, Mohamed ; Ryde, Ulf LU
and Budayova-Spano, Monika
(2014)
In PLoS ONE
9(1).
- Contribution to journal › Article
- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
Sumner, Sophie ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(9).
p.4205-4214
- Contribution to journal › Article
-
Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
Irani, Mehdi LU ; Törnvall, Ulrika LU ; Genheden, Samuel LU ; Wittrup Larsen, Marianne ; Hatti-Kaul, Rajni LU and Ryde, Ulf LU
(2013)
In Biochemistry
52(7).
p.1280-1289
- Contribution to journal › Article