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- 2013
-
Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
Godschalk, Frithjof ; Genheden, Samuel LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Physical Chemistry Chemical Physics
15(20).
p.7731-7739
- Contribution to journal › Article
- 2012
-
Mark
Transferability of conformational dependent charges from protein simulations
Genheden, Samuel LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2012)
In International Journal of Quantum Chemistry
112(7).
p.1768-1785
- Contribution to journal › Article
-
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
- 2011
-
Mark
Conformational Dependence of Isotropic Polarizabilities
Söderhjelm, Pär LU ; Kongsted, Jacob LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(5).
p.1404-1414
- Contribution to journal › Article
- 2010
-
Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
Söderhjelm, Pär LU ; Kongsted, Jacob LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2010)
In Interdisciplinary sciences, computational life sciences
2(1).
p.21-37
- Contribution to journal › Article
-
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
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
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
Söderhjelm, Pär LU ; Aquilante, Francesco and Ryde, Ulf LU
(2009)
In The Journal of Physical Chemistry Part B
113(32).
p.11085-11094
- Contribution to journal › Article
-
Mark
How accurate are continuum solvation models for drug-like molecules?
Kongsted, Jacob ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2009)
In Journal of Computer-Aided Molecular Design
23(7).
p.395-409
- Contribution to journal › Article
-
Mark
On the coupling of intermolecular polarization and repulsion through pseudo-potentials
- Contribution to journal › Article