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2012
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant Genheden, Samuel ^LU ; Kuhn, Oliver ; Mikulskis, Paulius ^LU ; Hoffmann, Daniel and Ryde, Ulf ^LU (2012) In Journal of Chemical Information and Modeling 52(8). p.2079-2088
- Contribution to journal › Article
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics Kadhirvel, Saraboji ^LU ; Håkansson, Maria ^LU ; Genheden, Samuel ^LU ; Diehl, Carl ^LU ; Qvist, Johan ^LU ; Weininger, Ulrich ^LU ; Nilsson, Ulf ^LU ; Leffler, Hakon ^LU ; Ryde, Ulf ^LU and Akke, Mikael ^LU , et al. (2012) In Biochemistry 51(1). p.296-306
- Contribution to journal › Article
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies. Genheden, Samuel ^LU and Ryde, Ulf ^LU (2012) In Proteins 80(5). p.1326-1342
- Contribution to journal › Article
Can the protonation state of histidine residues be determined from molecular dynamics simulations? Uranga, Jon ; Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2012) In Computational and Theoretical Chemistry 1000. p.75-84
- Contribution to journal › Article
Transferability of conformational dependent charges from protein simulations Genheden, Samuel ^LU ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2012) In International Journal of Quantum Chemistry 112(7). p.1768-1785
- Contribution to journal › Article
On the estimation of ligand binding affinities Genheden, Samuel ^LU (2012)
- Thesis › Doctoral thesis (compilation)
2011
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA. Genheden, Samuel ^LU ; Nilsson, Ingemar and Ryde, Ulf ^LU (2011) In Journal of Chemical Information and Modeling 51(Online March 18, 2011). p.947-958
- Contribution to journal › Article
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations. Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computational Chemistry 32(2). p.187-195
- Contribution to journal › Article
A QM/MM study of the binding of RAPTA ligands to cathepsin B Ciancetta, Antonella ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computer-Aided Molecular Design 25(8). p.729-742
- Contribution to journal › Article
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model. Genheden, Samuel ^LU (2011) In Journal of Computer-Aided Molecular Design 25(11). p.1085-1093
- Contribution to journal › Article