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- 2017
-
Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Olsson, Martin A. LU and Ryde, Ulf LU
(2017)
In Journal of Chemical Theory and Computation
13(5).
p.2245-2253
- Contribution to journal › Article
- 2016
-
Mark
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Vancoillie, Steven LU ; Malmqvist, Per-Åke LU and Veryazov, Valera LU
(2016)
In Journal of Chemical Theory and Computation
12(4).
p.1647-1655
- Contribution to journal › Article
-
Mark
Optimal Displacement Parameters in Monte Carlo Simulations
- Contribution to journal › Article
-
Mark
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model
- Contribution to journal › Article
-
Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: On the Accuracy of the TIP4P‐D Water Model and the Representativeness of Protein Disorder Models
Henriques, Joao LU and Skepö, Marie LU
(2016)
In Journal of Chemical Theory and Computation
12(7).
p.3407-3415
- Contribution to journal › Article
-
Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
Fouda, Adam and Ryde, Ulf LU
(2016)
In Journal of Chemical Theory and Computation
12(11).
p.5667-5679
- Contribution to journal › Article
- 2015
-
Mark
Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies
Darre, L. ; Iglesias-Fernandez, J. ; Kohlmeyer, A. ; Wacklin, Hanna LU
and Domene, C.
(2015)
In Journal of Chemical Theory and Computation
11(10).
p.4875-4884
- Contribution to journal › Article
-
Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
Henriques, Joao LU ; Cragnell, Carolina LU and Skepö, Marie LU
(2015)
In Journal of Chemical Theory and Computation
11(7).
p.3420-3431
- Contribution to journal › Article
-
Mark
Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
- Contribution to journal › Article
- 2014
-
Mark
Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling
Tian, Pengfei ; Jonsson, Sigurdur LU ; Ferkinghoff-Borg, Jesper ; Krivov, Sergi V. ; Lindorff-Larsen, Kresten ; Irbäck, Anders LU
and Boomsma, Wouter
(2014)
In Journal of Chemical Theory and Computation
10(2).
p.543-553
- Contribution to journal › Article