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si-crownether-ion-binding

Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

https://github.com/mlund/si-crownether-ion-binding

Science Score: 49.0%

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
    Links to: zenodo.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (12.5%) to scientific vocabulary

Keywords

chemistry electrostatics molecular-dynamics reproducible-science theoretical-chemistry
Last synced: 6 months ago · JSON representation

Repository

Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

Basic Info
  • Host: GitHub
  • Owner: mlund
  • License: cc0-1.0
  • Language: Jupyter Notebook
  • Default Branch: main
  • Homepage:
  • Size: 40.4 MB
Statistics
  • Stars: 3
  • Watchers: 2
  • Forks: 0
  • Open Issues: 0
  • Releases: 2
Topics
chemistry electrostatics molecular-dynamics reproducible-science theoretical-chemistry
Created over 4 years ago · Last pushed almost 2 years ago
Metadata Files
Readme License Zenodo

README.md

Binder DOI

Electronic Notebook: Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

Layout

  • .zenodo.json This contains metedata for the Zenodo deposition. When you on github make a new Release, this can trigger a Zenodo build. To learn more about the available datafields, see here.
  • README.md This is the file you're viewing right now. You may want to edit the Binder badge above to match your repository.
  • environment.yml Defines the required Python packages using conda. It's a good idea to try to set specific versions of your dependencies as their behavior may change in the future. The environment is currently called my_environment and you'll likely want to rename it to something less generic.
  • free_energy.py This contains the code used for generating the free energy landscape in the PCA analysis.
  • notebook.ipynb This is the Jupyter Notebook, containing all the data analyses used for generating the published figures.
    ## 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 bcetb jupyter-notebook

Owner

  • Name: Mikael Lund
  • Login: mlund
  • Kind: user
  • Location: Lund, Sweden
  • Company: Lund University

GitHub Events

Total
Last Year

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 24
  • Total Committers: 2
  • Avg Commits per committer: 12.0
  • Development Distribution Score (DDS): 0.208
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Mikael Lund m****d@t****e 19
Vidar Aspelin v****n@g****m 5
Committer Domains (Top 20 + Academic)
teokem.lu.se: 1

Issues and Pull Requests

Last synced: 7 months ago

Dependencies

environment.yml pypi
  • BaselineRemoval *
  • pytc-fitter ==1.1.5