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charge-switching-ffs

Supporting information for Polarized Switching Force Field Model for Membrane Translocation

https://github.com/najla23/charge-switching-ffs

Science Score: 39.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (6.6%) to scientific vocabulary
Last synced: 10 months ago · JSON representation

Repository

Supporting information for Polarized Switching Force Field Model for Membrane Translocation

Basic Info
  • Host: GitHub
  • Owner: najla23
  • License: cc0-1.0
  • Language: Rich Text Format
  • Default Branch: main
  • Homepage:
  • Size: 61.4 MB
Statistics
  • Stars: 0
  • Watchers: 0
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created about 4 years ago · Last pushed about 1 year ago
Metadata Files
Readme License Zenodo

README.md

Binder

Electronic Notebook: Electronic polarization effects on membrane translocation of anti-cancer drugs

Supporting information for reproducing results in the scientific article Electronic polarization effects on membrane translocation of anti-cancer drugs.

Directory Layout

  • Simulations/ - SMD trajectories for umbrella sampling
  • Topology-DLPC/ - Topology files for DLPC membrane
  • Topology-DPPC/ - Topology files for DPPC membrane
  • Topology-POPC/ - Topology files for POPC membrane
  • plots/ - reproduction of plots presented on the article

Requirements

To run the Notebooks online, click on the Launch Binder logo above. Alternatively, if you want to run on your own computer, install python using e.g. Miniconda or Anaconda) and make sure all required packages are loaded by issuing the following terminal commands

bash conda env create -f environment.yml source activate switchingff jupyter-notebook

Owner

  • Name: Najla
  • Login: najla23
  • Kind: user
  • Company: Lund University

GitHub Events

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  • Push event: 1
Last Year
  • Push event: 1