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Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

Chemical reviews, 2017-01, Vol.117 (2), p.758-795

2017

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Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.505

2023

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Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (37), p.23827-23836

2018

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Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase

Molecules (Basel, Switzerland), 2021-10, Vol.26 (20), p.6280

2021

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Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3998

2021

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Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme

The journal of physical chemistry. B, 2015-10, Vol.119 (40), p.12838-12845

2015

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Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

The journal of physical chemistry. B, 2019-10, Vol.123 (42), p.8901-8909

2019

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Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2

Journal of computational chemistry, 2016-07, Vol.37 (19), p.1801-1809

2016

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Molecular Models Predict Light-Induced Glutamine Tautomerization in BLUF Photoreceptors

Biophysical journal, 2008-05, Vol.94 (10), p.3872-3879

2008

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Modeling the Role of G12V and G13V Ras Mutations in the Ras-GAP-Catalyzed Hydrolysis Reaction of Guanosine Triphosphate

Biochemistry (Easton), 2014-11, Vol.53 (45), p.7093-7099

2014

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Effect of Protein Environment on Electronically Excited and Ionized States of the Green Fluorescent Protein Chromophore

The journal of physical chemistry. B, 2011-06, Vol.115 (25), p.8296-8303

2011

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Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents

Frontiers in pharmacology, 2018-03, Vol.9, p.211-211

2018

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Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (34), p.1969-1979

2020

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Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase

Journal of chemical information and modeling, 2021-03, Vol.61 (3), p.1215-1225

2021

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Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRAS and ARS compounds

Organic & biomolecular chemistry, 2020-04, Vol.18 (16), p.369-381

2020

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Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger

ACS catalysis, 2021-08, Vol.11 (15), p.8985-8998

2021

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Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

Journal of chemical information and modeling, 2021-10, Vol.61 (10), p.5125-5132

2021

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Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

Proteins, structure, function, and bioinformatics, 2007-02, Vol.66 (2), p.456-466

2007

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Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (34), p.9442-9449

2009

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Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling

Proceedings of the National Academy of Sciences - PNAS, 2007-04, Vol.104 (17), p.7057-7061

2007

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Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces

Journal of chemical theory and computation, 2010-09, Vol.6 (9), p.2581-2590

2010

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Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

The journal of physical chemistry. B, 2019-07, Vol.123 (29), p.6133-6149

2019

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Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein

Journal of the American Chemical Society, 2017-08, Vol.139 (30), p.10239-10249

2017

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Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

The journal of physical chemistry. B, 2021-01, Vol.125 (3), p.757-770

2021

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Mechanism of Triphosphate Hydrolysis in Aqueous Solution: QM/MM Simulations in Water Clusters

The journal of physical chemistry. B, 2006-03, Vol.110 (9), p.4407-4412

2006

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Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins

Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase

Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials

Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2

Molecular Models Predict Light-Induced Glutamine Tautomerization in BLUF Photoreceptors

Modeling the Role of G12V and G13V Ras Mutations in the Ras-GAP-Catalyzed Hydrolysis Reaction of Guanosine Triphosphate

Effect of Protein Environment on Electronically Excited and Ionized States of the Green Fluorescent Protein Chromophore

Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents

Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase

Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRAS and ARS compounds

Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling

Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein

Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

Mechanism of Triphosphate Hydrolysis in Aqueous Solution: QM/MM Simulations in Water Clusters

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