PlaF - PMFs and Free Energy Calculations of Dimer Dissociation

Gentile, Rocco

PlaF - PMFs and Free Energy Calculations of Dimer Dissociation

dc.contributor.author	Gentile, Rocco
dc.date.accessioned	2025-05-26T11:32:41Z
dc.date.available	2025-05-26T11:32:41Z
dc.date.issued	2023-03-17
dc.description.abstract	PMF and Free Energy Calculation of Dimer Separation.
dc.description.sponsorship	SFB1208/DFG
dc.identifier.uri	https://researchdata.test.hhu.de/handle/entry/138
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 - PMFs and Free Energy Calculations of Dimer Dissociation
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_PMFs and Free Energy Calculations of Dimer Dissociation", "", ""], ["", "creation date", "2023-03-17 17:40:31", "", ""], ["", "category", "experiments", "", ""], ["", "author", "Rocco Gentile", "", ""], ["", "tags", "1_Drylab\|2_PlaF\|3_Umbrella Sampling", "", ""], ["", "metadata section", "Experiment Context", "", ""], ["-", "section level 0", "Umbrella sampling", "", ""], [2, "US force constant", "4 kcal mol–1 Å–2", "", ""], [2, "US reaction coordinate", "distance between the COM of Caatoms of residues 25-38 of each monomer", "", ""], [2, "US windows", "71", "", ""], [2, "US record time", "2 ps", "", ""], [2, "PMF method", "Weighted Histogram Analysis Method", "", ""], [2, "US equilibration time", "640 ns", "", ""], [2, "US distribution overlap", "7.9 and 14.2%", "", ""], [2, "PMF_convergence_step", "20 ns", "", ""], [2, "error interval", "160 ns", "", ""], [2, "error frequency", "20 ns", "", ""]]	en