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- 2012
-
Mark
Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B
Borštnar, Rok ; Repič, Matej ; Kamerlin, Shina Caroline Lynn LU
; Vianello, Robert
and Mavri, Janez
(2012)
In Journal of Chemical Theory and Computation
8(10).
p.70-3864
- Contribution to journal › Article
- 2011
-
Mark
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
Stenhammar, Joakim LU
; Karlström, Gunnar
LU
and Linse, Per
LU
(2011)
In Journal of Chemical Theory and Computation
7(12).
p.4165-4174
- Contribution to journal › Article
-
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
-
Mark
On the Convergence of QM/MM Energies
Hu, LiHong LU ; Soederhjelm, Paer and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(3).
p.761-777
- Contribution to journal › Article
-
Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
Genheden, Samuel LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(11).
p.3768-3778
- Contribution to journal › Article
-
Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
Hu, LiHong LU and Ryde, Ulf LU
(2011)
In Journal of Chemical Theory and Computation
7(8).
p.2452-2463
- Contribution to journal › Article
- 2010
-
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
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
Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions
Reis Teixeira, Andre Azevedo ; Lund, Mikael LU
and Barroso da Silva, Fernando Luis
(2010)
In Journal of Chemical Theory and Computation
6(10).
p.3259-3266
- Contribution to journal › Article
-
Mark
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
- Contribution to journal › Article