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7,451 to 7,460 of 8,109 Results
tdamp_vs_selfdiff_temp_paramset3_temp0.75_press0.09.dat
Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'
Fixed Field Text Data - 875 B - MD5: 92c4eec0198fc3243badecdea2719644
tdamp_vs_selfdiff_temp_paramset3_temp1_press0.09.dat
Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'
Fixed Field Text Data - 864 B - MD5: 791a96b024d7c7b23cf4e3ab93213236
tdamp_vs_selfdiff_temp_paramset3_temp1_press1.8.dat
Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'
Fixed Field Text Data - 872 B - MD5: 616e774522ac1684a45f9f2d121862de
units.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 - 687 B - MD5: 98837400540ab217f9adea9802d3d29f
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
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'
May 4, 2022
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
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
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