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Proton relay network in P450cam formed upon docking of putidaredoxin

Proteins, structure, function, and bioinformatics, 2020-04, Vol.88 (4), p.558-572

2020

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Redox-coupled substrate water reorganization in the active site of Photosystem II—The role of calcium in substrate water delivery

Biochimica et biophysica acta, 2016-06, Vol.1857 (6), p.740-748

2016

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The low spin - high spin equilibrium in the S2-state of the water oxidizing enzyme

Biochimica et biophysica acta. Bioenergetics, 2018-05, Vol.1859 (5), p.342-356

2018

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Repurposing human kinase inhibitors to create an antibiotic active against drug-resistant Staphylococcus aureus, persisters and biofilms

Nature chemistry, 2020-02, Vol.12 (2), p.145-158

2020

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Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

Journal of molecular modeling, 2019-07, Vol.25 (7), p.197-13, Article 197

2019

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Actin stabilizing compounds show specific biological effects due to their binding mode

Scientific reports, 2019-07, Vol.9 (1), p.9731-17, Article 9731

2019

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Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

PloS one, 2018-10, Vol.13 (10), p.e0205057-e0205057

2018

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Exploring the catalytic cascade of cembranoid biosynthesis by combination of genetic engineering and molecular simulations

Computational and structural biotechnology journal, 2020-01, Vol.18, p.1819-1829

2020

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First RAFT polymerization of captodative 2-acetamidoacrylic acid (AAA) monomer: An experimental and theoretical study

Polymer (Guilford), 2013-08, Vol.54 (19), p.5122-5132

2013

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The low spin - high spin equilibrium in the S 2 -state of the water oxidizing enzyme

Biochimica et biophysica acta. Bioenergetics, 2018-05, Vol.1859 (5), p.342

2018

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Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's

Journal of chemical information and modeling, 2014-08, Vol.54 (8), p.2200-2213

2014

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Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations

Biochemistry (Easton), 2015-02, Vol.54 (6), p.1429-1439

2015

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Ca.sup.2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

PloS one, 2018-10, Vol.13 (10), p.e0205057

2018

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Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization

Biochemistry (Easton), 2018-03, Vol.57 (9), p.1542-1551

2018

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Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

The journal of physical chemistry. B, 2012-06, Vol.116 (22), p.6288-6301

2012

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Natural-Product-Inspired Aminoepoxybenzoquinones Kill Members of the Gram-Negative Pathogen Salmonella by Attenuating Cellular Stress Response

Angewandte Chemie (International ed.), 2016-11, Vol.55 (47), p.14852-14857

International ed. in English, 2016

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1,3-Dipolar Cycloaddition Reactions of Low-Valent Rhodium and Iridium Complexes with Arylnitrile N‑Oxides

Journal of organic chemistry, 2017-05, Vol.82 (10), p.5096-5101

2017

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Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a ’s

Journal of chemical information and modeling, 2014-08, Vol.54 (8), p.2200-2213

2014

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Rationalization of the pK^sub a^ Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pK^sub a^'s

Journal of chemical information and modeling, 2014-08, Vol.54 (8), p.2200

2014

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Rationalization of the pK a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pK a’s

Journal of chemical information and modeling, 2014-08, Vol.54 (8), p.2200-2213

2014

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Naturstoffbasierte Aminoepoxybenzochinone inhibieren das Wachstum verschiedener Serovare des Gram-negativen Krankheitserregers Salmonella durch Abschwächen der bakteriellen Stressabwehr

Angewandte Chemie, 2016-11, Vol.128 (47), p.15074-15079

2016

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Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (30), p.8704-8711

2009

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Role of the n+1 amino acid residue on the deamidation of asparagine in pentapeptides

Molecular physics, 2015-12, Vol.113 (23), p.3839-3848

2015

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Cyclization tendencies in the free radical polymerization of allyl acrylate derivatives: A computational study

Journal of polymer science. Part A, Polymer chemistry, 2011-06, Vol.49 (11), p.2474-2483

2011

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Naturstoffbasierte Aminoepoxybenzochinone inhibieren das Wachstum verschiedener Serovare des Gram‐negativen Krankheitserregers Salmonella durch Abschwächen der bakteriellen Stressabwehr

Angewandte Chemie, 2016-11, Vol.128 (47), p.15074-15079

2016

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Proton relay network in P450cam formed upon docking of putidaredoxin

Redox-coupled substrate water reorganization in the active site of Photosystem II—The role of calcium in substrate water delivery

The low spin - high spin equilibrium in the S2-state of the water oxidizing enzyme

Repurposing human kinase inhibitors to create an antibiotic active against drug-resistant Staphylococcus aureus, persisters and biofilms

Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

Actin stabilizing compounds show specific biological effects due to their binding mode

Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

Exploring the catalytic cascade of cembranoid biosynthesis by combination of genetic engineering and molecular simulations

First RAFT polymerization of captodative 2-acetamidoacrylic acid (AAA) monomer: An experimental and theoretical study

The low spin - high spin equilibrium in the S 2 -state of the water oxidizing enzyme

Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's

Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations

Ca.sup.2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization

Initiation of the Reaction of Deamidation in Triosephosphate Isomerase: Investigations by Means of Molecular Dynamics Simulations

Natural-Product-Inspired Aminoepoxybenzoquinones Kill Members of the Gram-Negative Pathogen Salmonella by Attenuating Cellular Stress Response

1,3-Dipolar Cycloaddition Reactions of Low-Valent Rhodium and Iridium Complexes with Arylnitrile N‑Oxides

Rationalization of the p K a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p K a ’s

Rationalization of the pK^sub a^ Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pK^sub a^'s

Rationalization of the pK a Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pK a’s

Naturstoffbasierte Aminoepoxybenzochinone inhibieren das Wachstum verschiedener Serovare des Gram-negativen Krankheitserregers Salmonella durch Abschwächen der bakteriellen Stressabwehr

Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices

Role of the n+1 amino acid residue on the deamidation of asparagine in pentapeptides

Cyclization tendencies in the free radical polymerization of allyl acrylate derivatives: A computational study

Naturstoffbasierte Aminoepoxybenzochinone inhibieren das Wachstum verschiedener Serovare des Gram‐negativen Krankheitserregers Salmonella durch Abschwächen der bakteriellen Stressabwehr

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