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8,661 to 8,670 of 9,299 Results
vtk.py
Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'
Python Source Code - 9.7 KB - MD5: 909e09dcb3b0c71f7dd3e4fc757ee7b4
buildHybrid_doc.pdf
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
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
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