Data

Tools

Indexes

Applications

Experiments

Open Source Science

enzyme-reaction-dynamics-tutorial

A QM-MM Tutorial of Enzyme Reaction Dynamics

https://github.com/hopanoid/enzyme-reaction-dynamics-tutorial

Science Score: 44.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (1.4%) to scientific vocabulary

Keywords

ambertools enzyme-kinetics enzyme-reactions md-simulations nbo protein-ligand-interactions qm-mm terachem vdd
Last synced: 6 months ago · JSON representation ·

Repository

A QM-MM Tutorial of Enzyme Reaction Dynamics

Basic Info
Statistics
  • Stars: 1
  • Watchers: 1
  • Forks: 1
  • Open Issues: 0
  • Releases: 0
Topics
ambertools enzyme-kinetics enzyme-reactions md-simulations nbo protein-ligand-interactions qm-mm terachem vdd
Created about 3 years ago · Last pushed 11 months ago
Metadata Files
Readme License Citation

README.rst 

Modelling of Enzyme-Reaction-Dynamics Tutorial
==============================================

Read the tutorial here:

https://enzyme-reaction-dynamics-tutorial.readthedocs.io/en/latest/index.html

Citation (CITATION.CFF) 

cff-version: 1.2.0
message: "If this tutorial helps you, please cite the following article as below."
preferred-citation:
  type: article
  authors:
  - family-names: "Sahrawat"
    given-names: "Amit Singh"
    orcid: "https://orcid.org/0000-0002-8324-6545"
  title: "Deciphering the unconventional reduction of C═ N bonds by old yellow enzymes using QM/MM"
  version: 1.0.0
  doi: 10.1021/acscatal.3c04362
  date-released: 2024-10-24
  url: "https://github.com/hopanoid/Enzyme-Reaction-Dynamics-Tutorial"

GitHub Events

Total
  • Watch event: 1
  • Delete event: 4
  • Push event: 2
  • Pull request event: 1
  • Fork event: 1
Last Year
  • Watch event: 1
  • Delete event: 4
  • Push event: 2
  • Pull request event: 1
  • Fork event: 1

Dependencies

pyproject.toml pypi
docs/requirements.txt pypi
  • lumache *
  • sphinx-rtd-theme *