FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptide models
A peer-reviewed article of this Preprint also exists.
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Abstract
Cite this as
2014. FragBuilder: An efficient Python library to setup quantum chemistry calculations on peptide models. PeerJ PrePrints 2:e169v3 https://doi.org/10.7287/peerj.preprints.169v3note This preprint is not peer-reviewed. You may wish to reference the subsequent peer-reviewed version of this article.
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Competing Interests
The authors declare no competing interests.
Author Contributions
Anders Steen Christensen conceived and designed the experiments, performed the experiments, analyzed the data, contributed reagents/materials/analysis tools, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.
Thomas Hamelryck contributed reagents/materials/analysis tools, wrote the paper, reviewed drafts of the paper.
Jan H Jensen conceived and designed the experiments, analyzed the data, wrote the paper, reviewed drafts of the paper.
Data Deposition
The following information was supplied regarding the deposition of related data:
https://github.com/jensengroup/fragbuilder
Funding
Anders S. Christensen is funded by the Novo Nordisk STAR program. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
