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- 2010
-
Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
Genheden, Samuel LU ; Kongsted, Jacob LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2010)
In Journal of Chemical Theory and Computation
6(11).
p.3558-3568
- Contribution to journal › Article
-
Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
Genheden, Samuel LU ; Diehl, Carl LU ; Akke, Mikael LU
and Ryde, Ulf
LU
(2010)
In Journal of Chemical Theory and Computation
6(7).
p.2176-2190
- Contribution to journal › Article
-
Mark
Ligand affinities estimated by quantum chemical calculations
Söderhjelm, Pär LU ; Kongsted, Jacob LU and Ryde, Ulf LU
(2010)
In Journal of Chemical Theory and Computation
6(5).
p.1726-1737
- Contribution to journal › Article
- 2009
-
Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
- Contribution to journal › Article
-
Mark
Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
- Contribution to journal › Article
-
Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
Söderhjelm, Pär LU ; Husberg, Charlotte ; Strambi, Angela ; Olivucci, Massimo and Ryde, Ulf LU
(2009)
In Journal of Chemical Theory and Computation
5(3).
p.649-658
- Contribution to journal › Article
- 2008
-
Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
Rydberg, Patrik LU ; Hansen, Sine Myrup ; Kongsted, Jacob LU ; Norrby, Per-Ola ; Olsen, Lars and Ryde, Ulf LU
(2008)
In Journal of Chemical Theory and Computation
4(4).
p.673-681
- Contribution to journal › Article
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
Kaukonen, Markus LU ; Söderhjelm, Pär LU ; Heimdal, Jimmy LU and Ryde, Ulf LU
(2008)
In Journal of Chemical Theory and Computation
4(6).
p.985-1001
- Contribution to journal › Article
-
Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
- Contribution to journal › Article
-
Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
- Contribution to journal › Article