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Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark‐ and Light‐Adapted States of a Blue‐Light YtvA LOV Photoreceptor
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark‐ and Light‐Adapted States of a Blue‐Light YtvA LOV Photoreceptor
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Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark‐ and Light‐Adapted States of a Blue‐Light YtvA LOV Photoreceptor

Chang, Xue‐Ping ; Gao, Yuan‐Jun ; Fang, Wei‐Hai ; Cui, Ganglong ; Thiel, Walter

Angewandte Chemie (International ed.), 2017-08, Vol.56 (32), p.9341-9345 [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin
Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin
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Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in α-C-Phycocyanin

Mroginski, Maria Andrea ; Mark, Franz ; Thiel, Walter ; Hildebrandt, Peter

Biophysical journal, 2007-09, Vol.93 (6), p.1885-1894 [Periódico revisado por pares]

United States: Elsevier Inc

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Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B
Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B
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Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

Escorcia, Andrés M ; Sen, Kakali ; Daza, Martha C ; Doerr, Markus ; Thiel, Walter

ACS catalysis, 2017-01, Vol.7 (1), p.115-127 [Periódico revisado por pares]

American Chemical Society

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4
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation
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Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

Polyak, Iakov ; Benighaus, Tobias ; Boulanger, Eliot ; Thiel, Walter

The Journal of chemical physics, 2013-08, Vol.139 (6), p.064105-064105 [Periódico revisado por pares]

United States

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5
Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin
Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin
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Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin

Saito, Toru ; Thiel, Walter

The journal of physical chemistry. B, 2014-05, Vol.118 (19), p.5034-5043 [Periódico revisado por pares]

United States: American Chemical Society

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6
Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems
Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems
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Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems

Sokkar, Pandian ; Boulanger, Eliot ; Thiel, Walter ; Sanchez-Garcia, Elsa

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1809-1818 [Periódico revisado por pares]

United States: American Chemical Society

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7
Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661
Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661
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Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661

Karasulu, Bora ; Patil, Mahendra ; Thiel, Walter

Journal of the American Chemical Society, 2013-09, Vol.135 (36), p.13400-13413 [Periódico revisado por pares]

United States: American Chemical Society

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8
Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation
Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation
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Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation

Salzmann, Susanne ; Silva-Junior, Mario R ; Thiel, Walter ; Marian, Christel M

The journal of physical chemistry. B, 2009-11, Vol.113 (47), p.15610-15618 [Periódico revisado por pares]

United States: American Chemical Society

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9
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Liao, Rong-Zhen ; Thiel, Walter

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2389-2397 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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10
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)
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Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)

Altun, Ahmet ; Kumar, Devesh ; Neese, Frank ; Thiel, Walter

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.12904-12910 [Periódico revisado por pares]

United States

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