Ulf Ryde
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- 2012
-
Mark
Quantum mechanics in structure-based ligand design
Söderhjelm, Pär LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2012)
In Methods and principles in medicinal chemistry
53.
p.121-143
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
Genheden, Samuel LU ; Kuhn, Oliver ; Mikulskis, Paulius LU ; Hoffmann, Daniel and Ryde, Ulf LU
(2012)
In Journal of Chemical Information and Modeling
52(8).
p.2079-2088
- Contribution to journal › Article
- 2011
-
Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
Ciancetta, Antonella ; Genheden, Samuel LU and Ryde, Ulf LU
(2011)
In Journal of Computer-Aided Molecular Design
25(8).
p.729-742
- Contribution to journal › Article
-
Mark
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
Rocha-Rinza, Tomas ; Sneskov, Kristian ; Christiansen, Ove ; Ryde, Ulf LU
and Kongsted, Jacob
(2011)
In Physical Chemistry Chemical Physics
13(4).
p.1585-1589
- Contribution to journal › Article
-
Mark
Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
Hu, LiHong LU ; Farrokhnia, Maryam LU ; Heimdal, Jimmy LU ; Shleev, Sergey LU ; Rulisek, Lubomir LU and Ryde, Ulf LU
(2011)
In The Journal of Physical Chemistry Part B
115(Online September 28, 2011).
p.13111-13126
- Contribution to journal › Article
-
Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf LU
and De Gioia, Luca
(2011)
In Chemistry: A European Journal
17(6).
p.1954-1965
- Contribution to journal › Article
-
Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
Genheden, Samuel LU ; Mikulskis, Paulius LU ; Hu, LiHong LU ; Kongsted, Jacob ; Söderhjelm, Pär and Ryde, Ulf LU
(2011)
In Journal of the American Chemical Society
133(33).
p.13081-13092
- Contribution to journal › Article
-
Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
Greco, Claudio ; Bruschi, Maurizio ; Fantucci, Piercarlo ; Ryde, Ulf LU
and De Gioia, Luca
(2011)
In Journal of the American Chemical Society
133(46).
p.18742-18749
- Contribution to journal › Article
-
Mark
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
- Contribution to journal › Article
-
Mark
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
- Contribution to journal › Article