EXC 2075 Project Networks

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Publication Year: 2022

21 to 27 of 27 Results

Synthesis and Hydrolysis of Cephalexin Feb 15, 2022 - EnzymeML at work Lagerman, Colton, 2022, "Synthesis and Hydrolysis of Cephalexin", https://doi.org/10.18419/darus-2468, DaRUS, V1 Investigated was the synthesis and hydrolysis of cephalexin, and the hydrolysis of phenylglycine methyl ester by an amino ester hydrolase. The concentrations of all reactants over time were measured, for four different initial concentrations of cephalexin and phenylglycine methyl...
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...
Test Setup of Turbine Blade Data Mapping Feb 14, 2022 - Usability and Sustainability of Simulation Software Simonis, Frédéric; Davis, Kyle; Uekermann, Benjamin, 2022, "Test Setup of Turbine Blade Data Mapping", https://doi.org/10.18419/darus-2491, DaRUS, V1, UNF:6:9SbHetN1EMzpQrXWO5FEeA== [fileUNF] Input data, scripts, and results of the data mapping tests of section 2.2 of "Chourdakis et al., preCICE v2 - A Sustainable and User-Friendly Coupling Library, 2022".
NMTVis - Extended Neural Machine Translation Visualization System Jan 26, 2022 - PN 6-4 Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2022, "NMTVis - Extended Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-2124, DaRUS, V1 NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afte...
PyPlant: A Python Framework for Cached Function Pipelines Jan 24, 2022 - PN 6-6 Tkachev, Gleb, 2022, "PyPlant: A Python Framework for Cached Function Pipelines", https://doi.org/10.18419/darus-2249, DaRUS, V1 PyPlant is a simple coroutine-based framework for writing data processing pipelines. PyPlant's goal is to simplify caching of intermediate results in the pipeline and avoid re-running expensive early stages of the pipeline, when only the later stages have changed.
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...

Synthesis and Hydrolysis of Cephalexin

Feb 15, 2022 - EnzymeML at work

Lagerman, Colton, 2022, "Synthesis and Hydrolysis of Cephalexin", https://doi.org/10.18419/darus-2468, DaRUS, V1

Investigated was the synthesis and hydrolysis of cephalexin, and the hydrolysis of phenylglycine methyl ester by an amino ester hydrolase. The concentrations of all reactants over time were measured, for four different initial concentrations of cephalexin and phenylglycine methyl...

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...

Test Setup of Turbine Blade Data Mapping

Feb 14, 2022 - Usability and Sustainability of Simulation Software

Simonis, Frédéric; Davis, Kyle; Uekermann, Benjamin, 2022, "Test Setup of Turbine Blade Data Mapping", https://doi.org/10.18419/darus-2491, DaRUS, V1, UNF:6:9SbHetN1EMzpQrXWO5FEeA== [fileUNF]

Input data, scripts, and results of the data mapping tests of section 2.2 of "Chourdakis et al., preCICE v2 - A Sustainable and User-Friendly Coupling Library, 2022".

NMTVis - Extended Neural Machine Translation Visualization System

Jan 26, 2022 - PN 6-4

Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2022, "NMTVis - Extended Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-2124, DaRUS, V1

NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afte...

PyPlant: A Python Framework for Cached Function Pipelines

Jan 24, 2022 - PN 6-6

Tkachev, Gleb, 2022, "PyPlant: A Python Framework for Cached Function Pipelines", https://doi.org/10.18419/darus-2249, DaRUS, V1

PyPlant is a simple coroutine-based framework for writing data processing pipelines. PyPlant's goal is to simplify caching of intermediate results in the pipeline and avoid re-running expensive early stages of the pipeline, when only the later stages have changed.

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...

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