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Subject: Chemistry Publication Year: 2022

51 to 59 of 59 Results

Oxidation of ABTS by Trametes versicolor laccase Feb 15, 2022 - EnzymeML at work Ngubane, Sandile, 2022, "Oxidation of ABTS by Trametes versicolor laccase", https://doi.org/10.18419/darus-2467, DaRUS, V1 Investigated was the oxidation of ABTS and syringaldazine by Trametes versicolor laccase. For this, the concentration of the substrate over time was measured, for different initial concentrations. All measurements were repeated for three replicates.
Propioin Synthesis using Benzoin Aldolase Feb 15, 2022 - EnzymeML at work Spöring, Jan-Dirk, 2022, "Propioin Synthesis using Benzoin Aldolase", https://doi.org/10.18419/darus-2466, DaRUS, V1 Investigated was the ligation of two molecules propanal in organic conditions, catalysed by the benzoin aldolase, which was added in the form of lyophillised whole cells. The reaction was performed in triplicate, with 200 mM as the starting concentration of the propanal in all ca...
Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes Feb 7, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Panyam, Pradeep Kumar Reddy; Atwi, Boshra; Ziegler, Felix; Frey, Wolfgang; Nowakowski, Michal; Bauer, Matthias; Buchmeiser, Michael, 2022, "Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes", https://doi.org/10.18419/darus-2473, DaRUS, V1 Novel Rh(III) pentamethylcyclopentadienyl and Rh(I) complexes containing chelating N-heterocyclic carbenes have been prepared and used in the hydrosilylation of 1-alkynes. Selected catalysts were immobilized within the mesopores of SBA-15. The confinement effects either provided...
EnzymeML at work(Universität Stuttgart) Feb 7, 2022EnzymeML Supplementary datasets for the publication "EnzymeML at work".
MD Simulations(Universität Stuttgart) Jan 31, 2022Department of Biochemistry
Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15" Jan 28, 2022 - SFB 1333 A4 - Traa group, ITC Beurer, Ann-Katrin, 2022, "Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"", https://doi.org/10.18419/darus-2268, DaRUS, V1 The manuscript describes the influence of the template removal method on the mechanical stability of SBA-15. First, the mechanical stability of calcined SBA-15 was investigated similar to known procedures from literature. The results of the literature were reproduced and confirme...
Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution Jan 25, 2022 - Holm group Landsgesell, Jonas; Beyer, David; Hebbeker, Pascal; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution", https://doi.org/10.18419/darus-2237, DaRUS, V1, UNF:6:WWoVw/rOePmKZuTyIQul0A== [fileUNF] Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution". In this work, we investigate the swelling properties of weak (pH-resp...
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Jan 16, 2022 - Institute of Thermodynamics and Thermal Process Engineering Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/darus-2109, DaRUS, V1 Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental...
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis' Jan 11, 2022 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a...

Oxidation of ABTS by Trametes versicolor laccase

Feb 15, 2022 - EnzymeML at work

Ngubane, Sandile, 2022, "Oxidation of ABTS by Trametes versicolor laccase", https://doi.org/10.18419/darus-2467, DaRUS, V1

Investigated was the oxidation of ABTS and syringaldazine by Trametes versicolor laccase. For this, the concentration of the substrate over time was measured, for different initial concentrations. All measurements were repeated for three replicates.

Propioin Synthesis using Benzoin Aldolase

Feb 15, 2022 - EnzymeML at work

Spöring, Jan-Dirk, 2022, "Propioin Synthesis using Benzoin Aldolase", https://doi.org/10.18419/darus-2466, DaRUS, V1

Investigated was the ligation of two molecules propanal in organic conditions, catalysed by the benzoin aldolase, which was added in the form of lyophillised whole cells. The reaction was performed in triplicate, with 200 mM as the starting concentration of the propanal in all ca...

Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes

Feb 7, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Panyam, Pradeep Kumar Reddy; Atwi, Boshra; Ziegler, Felix; Frey, Wolfgang; Nowakowski, Michal; Bauer, Matthias; Buchmeiser, Michael, 2022, "Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes", https://doi.org/10.18419/darus-2473, DaRUS, V1

Novel Rh(III) pentamethylcyclopentadienyl and Rh(I) complexes containing chelating N-heterocyclic carbenes have been prepared and used in the hydrosilylation of 1-alkynes. Selected catalysts were immobilized within the mesopores of SBA-15. The confinement effects either provided...

EnzymeML at work(Universität Stuttgart)

Feb 7, 2022EnzymeML

Supplementary datasets for the publication "EnzymeML at work".

MD Simulations(Universität Stuttgart)

Jan 31, 2022Department of Biochemistry

Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"

Jan 28, 2022 - SFB 1333 A4 - Traa group, ITC

Beurer, Ann-Katrin, 2022, "Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"", https://doi.org/10.18419/darus-2268, DaRUS, V1

The manuscript describes the influence of the template removal method on the mechanical stability of SBA-15. First, the mechanical stability of calcined SBA-15 was investigated similar to known procedures from literature. The results of the literature were reproduced and confirme...

Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Jan 25, 2022 - Holm group

Landsgesell, Jonas; Beyer, David; Hebbeker, Pascal; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution", https://doi.org/10.18419/darus-2237, DaRUS, V1, UNF:6:WWoVw/rOePmKZuTyIQul0A== [fileUNF]

Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution". In this work, we investigate the swelling properties of weak (pH-resp...

Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Jan 16, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/darus-2109, DaRUS, V1

Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental...

Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

Jan 11, 2022 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/darus-488, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a...

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