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- 2015
-
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
-
Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
Genheden, Samuel LU ; Akke, Mikael LU
and Ryde, Ulf
LU
(2014)
In Journal of Chemical Theory and Computation
10(1).
p.432-438
- Contribution to journal › Article
- 2013
-
Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
- Contribution to journal › Article
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
Sumner, Sophie ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(9).
p.4205-4214
- Contribution to journal › Article
-
Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
Van Severen, Marie-Celine ; Ryde, Ulf LU
; Parisel, Olivier
and Piquernal, Jean-Philip
(2013)
In Journal of Chemical Theory and Computation
9(5).
p.2416-2424
- Contribution to journal › Article
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
Hu, LiHong LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9.
p.640-649
- Contribution to journal › Article
-
Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
Li, Jilai LU ; Mata, Ricardo A. and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(3).
p.1799-1807
- Contribution to journal › Article
-
Mark
Analysis of Protein Dynamics Simulations by a Stochastic Point Process Approach
- Contribution to journal › Article
- 2012
-
Mark
Subtle Monte Carlo Updates in Dense Molecular Systems
- Contribution to journal › Article