PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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631 to 640 of 803 Results

processed_data.tar Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" TAR Archive - 2.8 MB - MD5: a159e8f09a462a29a4017671a7c905b6
reflecting-wall.patch Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group" text/x-patch - 5.3 KB - MD5: d76b4b5b6a7d66a1fea6fc52efd635af git patch to add the reflecting walls
PN 3-8(Universität Stuttgart) Jul 5, 2022 Use of physically-based surrogate models to accelerate the optimization of classical force fields and development of new reduced order models for transport properties based on entropy scaling. Machine-learned models for transport properties will be developed with an increasing data-base of simulated force field parameters and substances.
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' May 4, 2022 - Institute of Thermodynamics and Thermal Process Engineering Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/DARUS-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF] Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files ar...
buildHybrid_doc.pdf May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' Adobe PDF - 313.9 KB - MD5: 847b17bd3bd4b303e5d37faf6e5ab4b7 documentation of buildHybrid.py
buildHybrid.py May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' Python Source Code - 105.6 KB - MD5: 5765a6709bd73ed2ea1b7755c18db7ac Python tool to prepare perturbation topologies for GROMOS
DhaA-overview.csv May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' Tabular Data - 424 B - 8 Variables, 9 Observations - UNF:6:xkU5nT67CY+ZuvXa5o2kkg== Results of the DhaA investigation. Digitalized and sorted
DhaA-overview.xlsx May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' MS Excel Spreadsheet - 5.8 KB - MD5: f4feae7690d74758170d968113e4a969 Results of the DhaA investigation. Digitalized and sorted
G95-overview.csv May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' Tabular Data - 2.2 KB - 9 Variables, 44 Observations - UNF:6:8n9eAtS6YUCWloElxcJVew== Results of the G95 investigation. Digitalized and sorted
G95-overview.xlsx May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' MS Excel Spreadsheet - 7.3 KB - MD5: 5859177044b3c1e1a5e15dc4a64c38ae Results of the G95 investigation. Digitalized and sorted

processed_data.tar

Jul 20, 2022 - Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"

TAR Archive - 2.8 MB -

reflecting-wall.patch

text/x-patch - 5.3 KB -

git patch to add the reflecting walls

PN 3-8(Universität Stuttgart)

Jul 5, 2022

Use of physically-based surrogate models to accelerate the optimization of classical force fields and development of new reduced order models for transport properties based on entropy scaling. Machine-learned models for transport properties will be developed with an increasing data-base of simulated force field parameters and substances.

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

May 4, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/DARUS-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files ar...

buildHybrid_doc.pdf

May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

Adobe PDF - 313.9 KB -

documentation of buildHybrid.py

buildHybrid.py

May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

Python Source Code - 105.6 KB -

Python tool to prepare perturbation topologies for GROMOS

DhaA-overview.csv

May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

Tabular Data - 424 B - 8 Variables, 9 Observations -

Results of the DhaA investigation. Digitalized and sorted