Data of the thesis Molecular investigation of the energy decay of NADH
Loading...
Date
2021-10-22
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
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.
Keywords
Citation
Endorsement
Project(s)
Faculty
Collections
License
Except where otherwise noted, this license is described as Open Data Commons Attribution License (ODC-By) v1.0