221 to 230 of 300 Results
Feb 15, 2022 - EnzymeML at work
Høst, Amalie Vang, 2022, "Deactivation of Glucose Oxidase", https://doi.org/10.18419/DARUS-2469, DaRUS, V1
The data is unpublished and contains absorption data over time, together with the calculated initial rates. Reaction conditions and the experimental setup are described in the additional Method section. Measured was the deactivation of Glucose Oxidase over time. The enzyme activity is tested in a colorimetric assay, measuring the change of absorban... |
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 ester. For each of the reactants, 9 data points are given over a time... |
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. |
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 cases. Triethanolamine was chosen as buffer, together with Cyclopentyl m... |
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". |
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). Afterward, users can find mistranslated sentences, explore and correct the... |
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. |
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 data, a scheme for correcting the raw simulation estimates was propose... |
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/DARUS-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations. |
