CITATION.cff

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
title: "QuantumPDB: Database and Automated Electronic Structure Predictions for Proteins"
version: 1.0.0
date-released: 2024-03-15
authors:
  - family-names: "Kastner"
    given-names: "David W."
    orcid: "https://orcid.org/0000-0002-7766-4249"
    affiliation: "Massachusetts Institute of Technology"
  - family-names: "Ho"
    given-names: "Wilson"
    affiliation: "Massachusetts Institute of Technology"
  - family-names: "Luo"
    given-names: "Weiliang"
    affiliation: "Massachusetts Institute of Technology"
  - family-names: "Reinhardt"
    given-names: "Clorice"
    affiliation: "Massachusetts Institute of Technology"
abstract: "A database and workflow for DFT electronic structure predictions for proteins."
keywords:
  - "computational chemistry"
  - "protein structure"
repository-code: "https://github.com/davidkastner/quantumPDB"
license: "MIT"