PlaF - MM-PBSA Calculations of FFA-Binding to t-PlaF from the Water Phase
| dc.contributor.author | Gentile, Rocco | |
| dc.date.accessioned | 2025-05-26T11:45:17Z | |
| dc.date.available | 2025-05-26T11:45:17Z | |
| dc.date.issued | 2023-03-17 | |
| dc.description.abstract | Computation to characterize energetically FFA binding to T3. | |
| dc.description.sponsorship | SFB1208/DFG | |
| dc.identifier.uri | https://researchdata.test.hhu.de/handle/entry/140 | |
| dc.language.iso | en | |
| dc.publisher | AG Gohlke | |
| dc.subject | NATURAL SCIENCES::Chemistry::Molecular biophysics | |
| dc.subject.ddc | 500 Naturwissenschaften und Mathematik::540 Chemie | |
| dc.title | PlaF - MM-PBSA Calculations of FFA-Binding to t-PlaF from the Water Phase | |
| dc.type | Dataset | |
| lister.experiment-info.context | [["", "metadata section", "Project", "", ""], ["", "Title", "CRC 1208: Identity and Dynamcis of Membrane Systems - from Molecules to Cellular Functions 2. Funding Phase", "", ""], ["", "Subproject (CPCLab)", "A03: Functional state modulation of membrane proteins by dynamic association and dissociation", "", ""], ["", "Type", "nichtwirtschaftliches Drittmittelprojekt", "", ""], ["", "Sponsor", "", "", ""], ["", "Cooperation partners", "", "", ""], ["", "AObj-Nr.", "", "", ""], ["", "Project manager", "Prof. Holger Gohlke", "", ""], ["", "Responsible in working group", "", "", ""], ["", "Project staff", "Rocco Gentile since 01/2020 Lisa Kersten since 09/2021", "", ""], ["", "Start", "01.01.2020", "", ""], ["", "End", "31.12.2023", "", ""], ["", "Status", "active", "", ""], ["", "Further informations", "", "", ""], ["", "metadata section", "Study", "", ""], ["", "Aim", "Molecular Mechanisms underlying Activity Regulation of the Phospholipase PlaF from P. aeruginosa by Free Fatty Acids", "", ""], ["", "Responsible", "Rocco Gentile", "", ""], ["", "Currently working on study", "Rocco Gentile", "", ""], ["", "Previously worked on system", "Stephan Schott Verdugo, Sabahuddin Ahmad", "", ""], ["", "Start", "01.01.2021", "", ""], ["", "End", "31.12.2023", "", ""], ["", "Further information", "", "", ""], ["", "Storage of research data", "", "", ""], ["", "Publication (DOI)", "", "", ""], ["", "metadata section", "System", "", ""], ["", "Title", "", "", ""], ["", "Responsible", "Rocco Gentile", "", ""], ["", "Currently working on system", "", "", ""], ["", "Previously worked on system", "", "", ""], ["", "Further informations", "", "", ""], ["", "metadata section", "Experiment Info", "", ""], ["", "title", "PlaF_MM-PBSA Calculations of FFA Binding to t-PlaF from the Water Phase", "", ""], ["", "creation date", "2023-03-17 17:44:36", "", ""], ["", "category", "experiments", "", ""], ["", "author", "Rocco Gentile", "", ""], ["", "tags", "1_Drylab|2_PlaF|3_MMPBSA", "", ""], ["", "metadata section", "Experiment Context", "", ""], ["-", "section level 0", "MMPB(GB)SA", "", ""], [2, "traj_approach", "single", "", ""], [2, "MMPBSA module", "MMPBSA.py", "", ""], [2, "solvation_model", "PB", "", ""], [2, "AmberTools_version", "AmberTools21", "", ""], [4, "snapshots", "1000", "", ""], [4, "saltcon", "150 mM", "", ""], [4, "e_int", "1", "", ""], [4, "e_ext", "80", "", ""], [4, "e_mem", "15.0", "", ""], [5, "nmode_igb", "GB^HCT", "", ""], [5, "drms", "0.001", "", ""]] | en |
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