Data of the thesis Molecular investigation of the energy decay of NADH

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dc.contributor.author Keil, Julia
dc.date.accessioned 2021-10-22T10:22:40Z
dc.date.available 2021-10-22T10:22:40Z
dc.date.created 2021-10-19
dc.date.issued 2021-10-22
dc.description The data for the Bachelor Thesis of Julia Keil. It includes DOS calculations and non-equilibrium MD simulations. There are two different force fields, Charm and Amber, and three variants of each. The subfolders contain calculations of structural properties (group distance and dihedrals) and dynamic properties (density of states (DOS)). Additionally multiple non-equilibrium simulations were performed with the nicotinamide group having higher kinetic energy at the start. In the .ipynb files the code for scaling velocities and the analysis can be found. de_DE
dc.identifier.uri https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/2992
dc.language.iso en de_DE
dc.rights.licenseODC-BY-1.0 (https://opendatacommons.org/licenses/by/1.0/)
dc.subject NADH de_DE
dc.subject spectrum de_DE
dc.subject DOS de_DE
dc.subject fluorescence de_DE
dc.subject.classification 3.13-01
dc.subject.ddc 540
dc.title Data of the thesis Molecular investigation of the energy decay of NADH de_DE
dc.type Model de_DE
dc.type Other de_DE
dcterms.accessRights openAccess
person.identifier.orcid #PLACEHOLDER_PARENT_METADATA_VALUE#
tuda.history.classification Version=2020-2024;323-01 Physikalische Chemie von Molekülen, Flüssigkeiten und Grenzflächen, Biophysikalische Chemie
tuda.unit TUDa

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