Samuel Genheden (Former)

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2012
Mark 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
Mark 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
Mark 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
Mark Are homology models sufficiently good for free-energy simulations?
Genheden, Samuel ^LU (2012) In Journal of Chemical Information and Modeling 52(11). p.3013-3021
- Contribution to journal › Article
Mark 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
Mark 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
Mark 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
Mark On the estimation of ligand binding affinities
Genheden, Samuel ^LU (2012)
- Thesis › Doctoral thesis (compilation)
Mark 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
2011
Mark 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