Ulf Ryde

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2012
Mark 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
Mark Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
Rydberg, Patrik ^LU ; Olsen, Lars and Ryde, Ulf ^LU (2012) In Current Inorganic Chemistry 2. p.292-315
- Contribution to journal › Scientific review
Mark 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
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 On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
Shleev, Sergey ; Andoralov, Viktor ; Falk, Magnus ; Reimann, Curt ^LU ; Ruzgas, Tautgirdas ; Srnec, Martin ; Ryde, Ulf ^LU and Rulisek, Lubomir (2012) In Electroanalysis 24(7). p.1524-1540
- Contribution to journal › Article
Mark 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
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 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 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 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

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