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- 2014
-
Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Molecular Modeling
20(6).
p.2273-2273
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim LU ; Genheden, Samuel LU ; Mata, Ricardo A ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2014)
In Journal of Computer-Aided Molecular Design
28(4).
p.375-400
- Contribution to journal › Article
-
Mark
A fundamental view of enthalpy-entropy compensation
- Contribution to journal › Article
-
Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
Mikulskis, Paulius LU ; Genheden, Samuel LU and Ryde, Ulf LU
(2014)
In Journal of Chemical Information and Modeling
54(10).
p.2794-2806
- 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
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
- Contribution to journal › Scientific review
-
Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
Irani, Mehdi LU ; Törnvall, Ulrika LU ; Genheden, Samuel LU ; Wittrup Larsen, Marianne ; Hatti-Kaul, Rajni LU and Ryde, Ulf LU
(2013)
In Biochemistry
52(7).
p.1280-1289
- Contribution to journal › Article
-
Mark
How are hydrogen bonds modified by metal binding?
Husberg, Charlotte and Ryde, Ulf LU
(2013)
In Journal of Biological Inorganic Chemistry
18(5).
p.499-522
- 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