SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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641 to 650 of 803 Results
mutation_study.zip
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
ZIP Archive - 56.7 MB - MD5: 4d3e7d651f29bd2c2834b17a1bd6f1ef
Input files to reproduce the mutation studies with GROMACS
overview-example-notebook.ipynb
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Jupyter Notebook - 26.7 KB - MD5: ae253691b42ad46bd9a9454c21635b60
Just a simple example how to use the data provided in the excel sheets
PIN-WW-overview.csv
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Tabular Data - 6.3 KB - 11 Variables, 85 Observations - UNF:6:YxIlc6DpuEGTRQn+wRdRog==
Results of the PIN-WW investigation. Digitalized and sorted
PIN-WW-overview.xlsx
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
MS Excel Spreadsheet - 11.6 KB - MD5: 7f1ae8b1902bc79662c2588aed8b7eba
Results of the PIN-WW investigation. Digitalized and sorted
README.pdf
README.pdf
May 4, 2022 - Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Adobe PDF - 34.3 KB - MD5: f33bfd94d2572d98247b66c274b6a0c5
Readme covering contents of mutation_study.zip
Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/DARUS-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset contains the modified cif files of COF LZU-1, including partial charg...
Ar_87K_random_structures.tab
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Tabular Data - 53.4 KB - 12 Variables, 510 Observations - UNF:6:+2KKl43onHm9S+jOa+X/GQ==
Results simulation
Ar_ff_variation_in_rand_1_4.tab
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Tabular Data - 58.8 KB - 12 Variables, 663 Observations - UNF:6:TaReKXjk9P5FA1dc1yBR7Q==
Results simulation
argon.def
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Plain Text - 570 B - MD5: e56019bd926aaf5589932653c34f641c
Raspa input for molecule
Ar_npt_rand_1_4.tab
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Tabular Data - 271 B - 12 Variables, 3 Observations - UNF:6:/QbG9OJQX6IG7RTKxZHuJw==
Results simulation
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