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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations

Participants in the publication
Pedro B. P. S. Reis (Author)
Diogo Vila-Viçosa (Author)
Walter Rocchia (Author)
Miguel Machuqueiro (Author)
Dep. Química e Bioquímica
BIOISI - Instituto de Biossistemas e Ciências Integrativas

Date of Publication
2020-08-28

Where published
Journal of Chemical Information and Modeling

Publication Identifiers
ISSN - 1549-9596

Publisher
American Chemical Society (ACS)

Volume
60
Number
10

Number of pages
6
Starting page
4442
Last page
4448

Document Identifiers
DOI - https://doi.org/10.1021/acs.jcim.0c00718
URL - http://dx.doi.org/10.1021/acs.jcim.0c00718

Rankings
Web Of Science 4.549 (2019) - Q1 - COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS - SCIE
Web Of Science 4.549 (2019) - Q1 - CHEMISTRY, MEDICINAL-SCIE
Web Of Science 4.549 (2019) - Q1 - COMPUTER SCIENCE INFORMATION SYSTEMS - SCIE
Web Of Science 4.549 (2019) - Q2 - CHEMISTRY, MULTIDISCIPLINARY - SCIE
SCOPUS Q1 (2019) - 6.3 - Library and Information Sciences
SCOPUS Q1 (2019) - 6.3 - General Chemistry
SCOPUS Q1 (2019) - 6.3 - Computer Science Applications
SCOPUS Q1 (2019) - 6.3 - General Chemical Engineering
SCIMAGO Q1 (2019) - 1.329 - Library and Information Sciences
SCIMAGO Q1 (2019) - 1.329 - Chemistry (miscellaneous)
SCIMAGO Q1 (2019) - 1.329 - Chemical Engineering (miscellaneous)


Export

APA
Pedro B. P. S. Reis, Diogo Vila-Viçosa, Walter Rocchia, Miguel Machuqueiro, (2020). PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations. Journal of Chemical Information and Modeling, 60, 4442-4448. ISSN 1549-9596. eISSN . http://dx.doi.org/10.1021/acs.jcim.0c00718

IEEE
Pedro B. P. S. Reis, Diogo Vila-Viçosa, Walter Rocchia, Miguel Machuqueiro, "PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations" in Journal of Chemical Information and Modeling, vol. 60, pp. 4442-4448, 2020. 10.1021/acs.jcim.0c00718

BIBTEX
@article{47943, author = {Pedro B. P. S. Reis and Diogo Vila-Viçosa and Walter Rocchia and Miguel Machuqueiro}, title = {PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations}, journal = {Journal of Chemical Information and Modeling}, year = 2020, pages = {4442-4448}, volume = 60 }