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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

Nature communications, 2018-09, Vol.9 (1), p.3559-15, Article 3559

2018

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Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Angewandte Chemie International Edition, 2013-02, Vol.52 (6), p.1822-1828

International ed. in English, 2013

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Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

Journal of medicinal chemistry, 2012-07, Vol.55 (13), p.6094-6110

2012

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Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

Angewandte Chemie International Edition, 2013-11, Vol.52 (45), p.11930-11934

2013

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Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Journal of medicinal chemistry, 2004-01, Vol.47 (3), p.550-557

2004

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Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands

ACS omega, 2024-07, Vol.9 (30), p.33193-33203

2024

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Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC

ACS omega, 2023-12, Vol.8 (48), p.46051-46065

2023

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Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors

Angewandte Chemie International Edition, 2015-02, Vol.54 (9), p.2849-2853

International ed. in English, 2015

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Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution

Science (American Association for the Advancement of Science), 2001-10, Vol.294 (5541), p.369-374

2001

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Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT)

Chemistry : a European journal, 2015-01, Vol.21 (1), p.126-135

2015

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Front Cover: Tetrathiaporphyrine: A Novel Natural Product from Allium Subgenus Melanocrommyum (Eur. J. Org. Chem. 20/2023)

European journal of organic chemistry, 2023-05, Vol.26 (20), p.n/a

2023

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Tetrathiaporphyrine: A Novel Natural Product from Allium Subgenus Melanocrommyum

European journal of organic chemistry, 2023-05, Vol.26 (20), p.n/a

2023

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Fragment Binding to Kinase Hinge: If Charge Distribution and Local pKa Shifts Mislead Popular Bioisosterism Concepts

Angewandte Chemie International Edition, 2021-01, Vol.60 (1), p.252-258

International ed. in English, 2021

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Deeply Inverted Electron-Hole Recombination in a Luminescent Antibody-Stilbene Complex

Science (American Association for the Advancement of Science), 2008-02, Vol.319 (5867), p.1232-1235

2008

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Fragment‐Bindung an die Kinase‐Scharnier‐Region: Wenn Ladungsverteilung und lokale p K a ‐Verschiebungen etablierte Bioisosterie‐Konzepte fehlleiten

Angewandte Chemie, 2021-01, Vol.133 (1), p.256-262

2021

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Fragment‐Bindung an die Kinase‐Scharnier‐Region: Wenn Ladungsverteilung und lokale pKa‐Verschiebungen etablierte Bioisosterie‐Konzepte fehlleiten

Angewandte Chemie, 2021-01, Vol.133 (1), p.256-262

2021

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Fragment Binding to Kinase Hinge: If Charge Distribution and Local p K a Shifts Mislead Popular Bioisosterism Concepts

Angewandte Chemie International Edition, 2021-01, Vol.60 (1), p.252-258

2021

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Structural Origins of Efficient Proton Abstraction from Carbon by a Catalytic Antibody

Proceedings of the National Academy of Sciences - PNAS, 2005-04, Vol.102 (14), p.4984-4989

2005

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High-velocity impact experiments and quantitative damage evaluation for finite ultra-high-performance concrete targets

International journal of protective structures, 2024-12, Vol.15 (4), p.802-838

2024

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Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

Journal of medicinal chemistry, 2016-12, Vol.59 (23), p.10530-10548

2016

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High-Resolution Structure of the Soluble, Respiratory-Type Rieske Protein from Thermus thermophilus: Analysis and Comparison

Biochemistry (Easton), 2003-06, Vol.42 (24), p.7303-7317

2003

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Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts

Angewandte Chemie International Edition, 2021-01, Vol.60 (1), p.252-258

2021

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Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Angewandte Chemie (International ed.), 2007-01, Vol.46 (44), p.8511-8514

2007

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Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors

Journal of medicinal chemistry, 2017-07, Vol.60 (13), p.5791-5799

2017

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A case study of fragment screening: protein kinase A and PIM1-kinase

Acta crystallographica. Section A, Foundations and advances, 2019-08, Vol.75 (a2), p.e44-e44

2019

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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Development of a Crystallographic Screening to Identify Sudan Virus VP40 Ligands

Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone IpgC

Tracing Binding Modes in Hit-to-Lead Optimization: Chameleon-Like Poses of Aspartic Protease Inhibitors

Observation of Covalent Intermediates in an Enzyme Mechanism at Atomic Resolution

Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT)

Front Cover: Tetrathiaporphyrine: A Novel Natural Product from Allium Subgenus Melanocrommyum (Eur. J. Org. Chem. 20/2023)

Tetrathiaporphyrine: A Novel Natural Product from Allium Subgenus Melanocrommyum

Fragment Binding to Kinase Hinge: If Charge Distribution and Local pKa Shifts Mislead Popular Bioisosterism Concepts

Deeply Inverted Electron-Hole Recombination in a Luminescent Antibody-Stilbene Complex

Fragment‐Bindung an die Kinase‐Scharnier‐Region: Wenn Ladungsverteilung und lokale p K a ‐Verschiebungen etablierte Bioisosterie‐Konzepte fehlleiten

Fragment‐Bindung an die Kinase‐Scharnier‐Region: Wenn Ladungsverteilung und lokale pKa‐Verschiebungen etablierte Bioisosterie‐Konzepte fehlleiten

Fragment Binding to Kinase Hinge: If Charge Distribution and Local p K a Shifts Mislead Popular Bioisosterism Concepts

Structural Origins of Efficient Proton Abstraction from Carbon by a Catalytic Antibody

High-velocity impact experiments and quantitative damage evaluation for finite ultra-high-performance concrete targets

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

High-Resolution Structure of the Soluble, Respiratory-Type Rieske Protein from Thermus thermophilus: Analysis and Comparison

Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts

Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors

A case study of fragment screening: protein kinase A and PIM1-kinase

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