1 – 10 of 34
- show: 10
- |
- sort: year (new to old)
- |
- Export
- 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
-
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
-
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
- 2013
-
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
-
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
Godschalk, Frithjof
; Genheden, Samuel
LU
; Söderhjelm, Pär
LU
and Ryde, Ulf
LU
(2013)
In Physical Chemistry Chemical Physics
15(20).
p.7731-7739
- Contribution to journal › Article
- 2012
-
Quantum mechanics in structure-based ligand design
Söderhjelm, Pär
LU
; Genheden, Samuel
LU
and Ryde, Ulf
LU
(2012)
In Methods and principles in medicinal chemistry
53.
p.121-143
- Chapter in Book/Report/Conference proceeding › Book chapter