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- 2012
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A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
Mikulskis, Paulius
LU
; Genheden, Samuel
LU
; Wichmann, Karin
and Ryde, Ulf
LU
(2012)
In Journal of Computational Chemistry
33(12).
p.1179-1189
- Contribution to journal › Article
-
Are homology models sufficiently good for free-energy simulations?
(2012)
In Journal of Chemical Information and Modeling
52(11).
p.3013-3021
- Contribution to journal › Article
-
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
Mikulskis, Paulius
LU
; Genheden, Samuel
LU
; Rydberg, Patrik
LU
; Sandberg, Lars
; Olsen, Lars
and Ryde, Ulf
LU
(2012)
In Journal of Computer-Aided Molecular Design
26(5).
p.527-541
- Contribution to journal › Article
-
Will molecular dynamics simulations of proteins ever reach equilibrium?
Genheden, Samuel
LU
and Ryde, Ulf
LU
(2012)
In Physical chemistry chemical physics : PCCP
14(24).
p.8662-8677
- Contribution to journal › Article
-
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
Genheden, Samuel
LU
and Ryde, Ulf
LU
(2012)
In Journal of Chemical Theory and Computation
8(4).
p.1449-1458
- Contribution to journal › Article