CITATION.cff

cff-version: 1.2.0
message: "If you use this software, please cite it using the metadata from this file."
title: pyMBE
type: software
version: 0.8.0
authors:
  - given-names: David
    family-names: Beyer
    affiliation: Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany
    orcid: "https://orcid.org/0000-0001-6066-8043"
  - given-names: Paola B.
    family-names: Torres
    affiliation: Grupo de Bionanotecnologia y Sistemas Complejos. Infap-CONICET & Facultad Regional San Rafael, Universidad Tecnológica Nacional, San Rafael, Argentina
    orcid: "https://orcid.org/0000-0001-9335-8367"
  - given-names: Sebastian P.
    family-names: Pineda
    affiliation: Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic
    orcid: "https://orcid.org/0000-0001-8270-2476"
  - given-names: Claudio F.
    family-names: Narambuena
    affiliation: Grupo de Bionanotecnologia y Sistemas Complejos. Infap-CONICET & Facultad Regional San Rafael, Universidad Tecnológica Nacional, San Rafael, Argentina
    orcid: "https://orcid.org/0000-0003-3862-6642"
  - given-names: Jean-Noël
    family-names: Grad
    affiliation: Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany
    orcid: "https://orcid.org/0000-0002-5821-4912"
  - given-names: Peter
    family-names: Košovan
    affiliation: Department of Physical and Macromolecular Chemistry, Charles University, Prague, Czech Republic
    orcid: "https://orcid.org/0000-0002-6708-3344"
  - given-names: Pablo M.
    family-names: Blanco
    affiliation: Department of Physics, NTNU - Norwegian University of Science and Technology, Trondheim, Norway
    orcid: "https://orcid.org/0000-0002-7603-8617"
identifiers:
  - type: doi
    value: 10.1063/5.0216389
    description: The software paper
repository-code: "https://github.com/pyMBE-dev/pyMBE"
keywords:
  - molecule builder
  - coarse-grained molecular modelling
  - constant pH simulation
  - Reaction ensemble Monte Carlo
  - charge regulation
  - pKa
  - protein
  - peptide
license: GPL-3.0-or-later
preferred-citation:
  authors:
    - given-names: David
      family-names: Beyer
    - given-names: Paola B.
      family-names: Torres
    - given-names: Sebastian P.
      family-names: Pineda
    - given-names: Claudio F.
      family-names: Narambuena
    - given-names: Jean-Noël
      family-names: Grad
    - given-names: Peter
      family-names: Košovan
    - given-names: Pablo M.
      family-names: Blanco
  doi: 10.1063/5.0216389
  type: article
  journal: "The Journal of Chemical Physics"
  title: "pyMBE: The Python-based molecule builder for ESPResSo"
  year: 2024
  month: 7
  volume: 161
  issue: 2
  issue-title: "Special Collection: Modular and Interoperable Software for Chemical Physics"
  pages: 022502
  publisher:
    name: "AIP Publishing"
references:
  - authors:
      - family-names: Beyer
        given-names: David
        orcid: "https://orcid.org/0000-0001-6066-8043"
      - family-names: Torres
        given-names: Paola B.
        orcid: "https://orcid.org/0000-0001-9335-8367"
      - family-names: Pineda
        given-names: Sebastian P.
        orcid: "https://orcid.org/0000-0001-8270-2476"
      - family-names: Narambuena
        given-names: Claudio F.
        orcid: "https://orcid.org/0000-0003-3862-6642"
      - family-names: Grad
        given-names: Jean-Noël
        orcid: "https://orcid.org/0000-0002-5821-4912"
      - family-names: Košovan
        given-names: Peter
        orcid: "https://orcid.org/0000-0002-6708-3344"
      - family-names: Blanco
        given-names: Pablo M.
        orcid: "https://orcid.org/0000-0002-7603-8617"
    doi: 10.1063/5.0216389
    type: article
    journal: "The Journal of Chemical Physics"
    title: "pyMBE: The Python-based molecule builder for ESPResSo"
    year: 2024
    month: 7
    volume: 161
    issue: 2
    issue-title: "Special Collection: Modular and Interoperable Software for Chemical Physics"
    pages: 022502
    publisher:
      name: "AIP Publishing"
  - authors:
      - family-names: Beyer
        given-names: David
        orcid: "https://orcid.org/0000-0001-6066-8043"
      - family-names: Torres
        given-names: Paola B.
        orcid: "https://orcid.org/0000-0001-9335-8367"
      - family-names: Pineda
        given-names: Sebastian P.
        orcid: "https://orcid.org/0000-0001-8270-2476"
      - family-names: Narambuena
        given-names: Claudio F.
        orcid: "https://orcid.org/0000-0003-3862-6642"
      - family-names: Grad
        given-names: Jean-Noël
        orcid: "https://orcid.org/0000-0002-5821-4912"
      - family-names: Košovan
        given-names: Peter
        orcid: "https://orcid.org/0000-0002-6708-3344"
      - family-names: Blanco
        given-names: Pablo M.
        orcid: "https://orcid.org/0000-0002-7603-8617"
    doi: 10.5281/zenodo.12102635
    type: software
    version: 0.8.0
    title: pyMBE
    date-released: "2024-06-18"
    license:
    - GPL-3.0-or-later