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- 2017
-
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
Manzoni, Francesco
LU
; Uranga, Jon
; Genheden, Samuel
LU
and Ryde, Ulf
LU
(2017)
In Journal of Chemical Information and Modeling
57(11).
p.2865-2873
- Contribution to journal › Article
- 2015
-
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
Genheden, Samuel
; Ryde, Ulf
LU
and Söderhjelm, Pär
LU
(2015)
In Journal of Computational Chemistry
36(28).
p.2114-2124
- Contribution to journal › Article
-
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
Genheden, Samuel
and Ryde, Ulf
LU
(2015)
In Expert Opinion on Drug Discovery
10(5).
p.449-461
- Contribution to journal › Scientific review
- 2014
-
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
-
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