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Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands

Journal of biological inorganic chemistry, 2021-05, Vol.26 (2-3), p.341-353

2021

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Reaction mechanism of formate dehydrogenase studied by computational methods

Journal of biological inorganic chemistry, 2018-12, Vol.23 (8), p.1243-1254

2018

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N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Journal of biological inorganic chemistry, 2020-05, Vol.25 (3), p.521-540

2020

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Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

Journal of biological inorganic chemistry, 2016-06, Vol.21 (3), p.383-394

2016

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Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

Journal of biological inorganic chemistry, 2020-09, Vol.25 (6), p.847-861

2020

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QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters

Journal of molecular modeling, 2021, Vol.27 (3), p.68-68, Article 68

2021

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Histidine oxidation in lytic polysaccharide monooxygenase

Journal of biological inorganic chemistry, 2023-04, Vol.28 (3), p.317-328

2023

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Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3

Journal of biomolecular NMR, 2009-09, Vol.45 (1-2), p.157-169

2009

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On the role of the axial ligand in heme proteins: a theoretical study

Journal of biological inorganic chemistry, 2004-03, Vol.9 (2), p.203-223

2004

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A QM/MM study of the binding of RAPTA ligands to cathepsin B

Journal of computer-aided molecular design, 2011-08, Vol.25 (8), p.729-742

2011

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Assessing the stability of free-energy perturbation calculations by performing variations in the method

Journal of computer-aided molecular design, 2018-04, Vol.32 (4), p.529-536

2018

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The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

Journal of computer-aided molecular design, 1996-04, Vol.10 (2), p.153-164

Ryde, Ulf

1996

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An improved method to predict the entropy term with the MM/PBSA approach

Journal of computer-aided molecular design, 2009-02, Vol.23 (2), p.63-71

2009

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The importance of porphyrin distortions for the ferrochelatase reaction

Journal of biological inorganic chemistry, 2003-02, Vol.8 (3), p.273-282

2003

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The role of axial ligands for the structure and function of chlorophylls

Journal of biological inorganic chemistry, 2007-01, Vol.12 (1), p.49-61

2007

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N 2 H 2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Journal of biological inorganic chemistry, 2020-05, Vol.25 (3), p.521

2020

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Targeting the reactive intermediate in polysaccharide monooxygenases

Journal of biological inorganic chemistry, 2017-10, Vol.22 (7), p.1029-1037

2017

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How are hydrogen bonds modified by metal binding?

Journal of biological inorganic chemistry, 2013-06, Vol.18 (5), p.499-522

2013

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Insight into the reaction mechanism of lipoyl synthase: a QM/MM study

Journal of biological inorganic chemistry, 2018-03, Vol.23 (2), p.221-229

2018

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Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2273-2273, Article 2273

2014

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On the role of strain in blue copper proteins

Journal of biological inorganic chemistry, 2000-10, Vol.5 (5), p.565-574

2000

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Critical evaluation of a crystal structure of nitrogenase with bound N 2 ligands

Journal of biological inorganic chemistry, 2021-05, Vol.26 (2-3), p.341

2021

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Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3

Journal of biomolecular NMR, 2009-09, Vol.45 (1-2), p.157-169

2009

Volltextzugriff (PDF)

QM/MM study of the binding of H 2 to MoCu CO dehydrogenase: development and applications of improved H 2 van der Waals parameters

Journal of molecular modeling, 2021-02, Vol.27 (3), p.68

2021

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Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.87-106

2017

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Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands

Reaction mechanism of formate dehydrogenase studied by computational methods

N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters

Histidine oxidation in lytic polysaccharide monooxygenase

Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3

On the role of the axial ligand in heme proteins: a theoretical study

A QM/MM study of the binding of RAPTA ligands to cathepsin B

Assessing the stability of free-energy perturbation calculations by performing variations in the method

The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

An improved method to predict the entropy term with the MM/PBSA approach

The importance of porphyrin distortions for the ferrochelatase reaction

The role of axial ligands for the structure and function of chlorophylls

N 2 H 2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Targeting the reactive intermediate in polysaccharide monooxygenases

How are hydrogen bonds modified by metal binding?

Insight into the reaction mechanism of lipoyl synthase: a QM/MM study

Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach

On the role of strain in blue copper proteins

Critical evaluation of a crystal structure of nitrogenase with bound N 2 ligands

Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3

QM/MM study of the binding of H 2 to MoCu CO dehydrogenase: development and applications of improved H 2 van der Waals parameters

Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

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