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Computational Enzyme Design

Angewandte Chemie International Edition, 2013-05, Vol.52 (22), p.5700-5725

International ed. in English, 2013

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Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networks

International journal of quantum chemistry, 2021-01, Vol.121 (2), p.n/a

2021

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Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

Chemical reviews, 2011-08, Vol.111 (8), p.5042-5137

2011

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A motif for reversible nitric oxide interactions in metalloenzymes

Nature chemistry, 2016-04, Vol.8 (7), p.663-669

2016

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Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles

Angewandte Chemie International Edition, 2011-11, Vol.50 (48), p.11478-11482

International ed. in English, 2011

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Spiroligozymes for Transesterifications: Design and Relationship of Structure to Activity

Journal of the American Chemical Society, 2012-11, Vol.134 (44), p.18345-18353

2012

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Copper(I) Nitrosyls from Reaction of Copper(II) Thiolates with S‑Nitrosothiols: Mechanism of NO Release from RSNOs at Cu

Journal of the American Chemical Society, 2013-11, Vol.135 (45), p.16746-16749

2013

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Computational Design of Enone-Binding Proteins with Catalytic Activity for the Morita–Baylis–Hillman Reaction

ACS chemical biology, 2013-04, Vol.8 (4), p.749-757

2013

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Why Do Some Fischer Indolizations Fail?

Journal of the American Chemical Society, 2011-04, Vol.133 (15), p.5752-5755

2011

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Computerbasiertes Enzymdesign

Angewandte Chemie, 2013-05, Vol.125 (22), p.5810-5836

2013

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Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles

Angewandte Chemie, 2011-11, Vol.123 (48), p.11680-11684

2011

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Bifurkationen auf den Potentialenergiehyperflächen organischer Reaktionen

Angewandte Chemie, 2008-09, Vol.120 (40), p.7704-7713

2008

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Bifurcations on Potential Energy Surfaces of Organic Reactions

Angewandte Chemie (International ed.), 2008-09, Vol.47 (40), p.7592-7601

2008

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Mechanism and Selectivity of Cinchona Alkaloid Catalyzed [1,3]-Shifts of Allylic Trichloroacetimidates

Journal of organic chemistry, 2009-09, Vol.74 (18), p.6944-6952

2009

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Effect of Lewis Acid Catalysts on Diels−Alder and Hetero-Diels−Alder Cycloadditions Sharing a Common Transition State

Journal of organic chemistry, 2008-10, Vol.73 (19), p.7472-7480

2008

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Lewis Acid Catalysis Alters the Shapes and Products of Bis-Pericyclic Diels−Alder Transition States

Journal of the American Chemical Society, 2007-04, Vol.129 (15), p.4528-4529

2007

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Understanding the Stereoselection Induced by Chiral Anthracene Templates in Diels−Alder Cycloaddition: A DFT Study

Journal of organic chemistry, 2009-03, Vol.74 (6), p.2328-2336

2009

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Morita-Baylis-Hillman reaction: how do optimal enzyme active sites compare with organocatalysts

Catalysis science & technology, 2023-01, Vol.13 (2), p.329-341

2023

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Computational Design of New Protein Catalysts

Modeling of Molecular Properties, 2011, p.241-266

2011

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A motif for reversible nitric oxide interactions in metalloenzymes

Nature chemistry, 2016-07, Vol.8 (7), p.663

2016

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An asymmetric pericyclic cascade approach to 3-alkyl-3-aryloxindoles: generality, applications and mechanistic investigationsElectronic supplementary information (ESI) available: All spectroscopic data and procedures for novel compounds, computational methodology, comparision of B3LYP and MP2 geometries, full analysis of enantiomeric distributions, B3LYP-D geometries and energies, distortion-interaction analysis, the Cartesian coordinates of optimized structures, and the absolute energies and co

2015-01

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Computerbasiertes Enzymdesign

Angewandte Chemie, 2013-05, Vol.125 (22), p.5810-5836

2013

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Rapid Catalyst Identification for the Synthesis of the Pyrimidinone Core of HIV Integrase Inhibitors

Angewandte Chemie International Edition, 2012-07, Vol.51 (28), p.6912-6915

International ed. in English, 2012

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Origins of the diastereoselectivity in hydrogen bonding directed Diels-Alder reactions of chiral dienes with achiral dienophiles: a computational studyElectronic supplementary information (ESI) available: Coordinates and 3D structures of reactants, transition states and products. See DOI: 10.1039/c1ob06285a

2011-11

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An asymmetric pericyclic cascade approach to 3-alkyl-3-aryloxindoles: generality, applications and mechanistic investigations

Organic & biomolecular chemistry, 2015-02, Vol.13 (6), p.1807-1817

2015

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Computational Enzyme Design

Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networks

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

A motif for reversible nitric oxide interactions in metalloenzymes

Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles

Spiroligozymes for Transesterifications: Design and Relationship of Structure to Activity

Copper(I) Nitrosyls from Reaction of Copper(II) Thiolates with S‑Nitrosothiols: Mechanism of NO Release from RSNOs at Cu

Computational Design of Enone-Binding Proteins with Catalytic Activity for the Morita–Baylis–Hillman Reaction

Why Do Some Fischer Indolizations Fail?

Computerbasiertes Enzymdesign

Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles

Bifurkationen auf den Potentialenergiehyperflächen organischer Reaktionen

Bifurcations on Potential Energy Surfaces of Organic Reactions

Mechanism and Selectivity of Cinchona Alkaloid Catalyzed [1,3]-Shifts of Allylic Trichloroacetimidates

Effect of Lewis Acid Catalysts on Diels−Alder and Hetero-Diels−Alder Cycloadditions Sharing a Common Transition State

Lewis Acid Catalysis Alters the Shapes and Products of Bis-Pericyclic Diels−Alder Transition States

Understanding the Stereoselection Induced by Chiral Anthracene Templates in Diels−Alder Cycloaddition: A DFT Study

Morita-Baylis-Hillman reaction: how do optimal enzyme active sites compare with organocatalysts

Computational Design of New Protein Catalysts

A motif for reversible nitric oxide interactions in metalloenzymes

Computerbasiertes Enzymdesign

Rapid Catalyst Identification for the Synthesis of the Pyrimidinone Core of HIV Integrase Inhibitors

An asymmetric pericyclic cascade approach to 3-alkyl-3-aryloxindoles: generality, applications and mechanistic investigations

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