Ulf Ryde
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- 2015
-
Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
Li, Jilai LU ; Farrokhnia, Maryam LU ; Rulisek, Lubomir and Ryde, Ulf LU
(2015)
In The Journal of Physical Chemistry Part B
119(26).
p.8268-8284
- Contribution to journal › Article
-
Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
Li, Xichen ; Siegbahn, Per E M and Ryde, Ulf LU
(2015)
In Proceedings of the National Academy of Sciences
112(13).
p.3979-3984
- Contribution to journal › Article
-
Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
- Contribution to journal › Scientific review
- 2014
-
Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
Sun, Xiaoli ; Geng, Caiyun ; Huo, Ruiping ; Ryde, Ulf LU
; Bu, Yuxiang
and Li, Jilai
LU
(2014)
In The Journal of Physical Chemistry Part B
118(6).
p.1493-1500
- Contribution to journal › Article
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Delcey, Mickael G. ; Pierloot, Kristine ; Phung, Quan M. ; Vancoillie, Steven ; Lindh, Roland and Ryde, Ulf LU
(2014)
In Physical Chemistry Chemical Physics
16(17).
p.7927-7938
- Contribution to journal › Article
-
Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
- Contribution to journal › Article
-
Mark
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
de Visser, Sam P. ; Quesne, Matthew G. ; Martin, Bodo ; Comba, Peter and Ryde, Ulf LU
(2014)
In Chemical Communications
50.
p.262-282
- Contribution to journal › Scientific review
-
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