FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models
Modeling of the chemical properties of proteins is a challenging task in modern computational biochemistry, leading researchers to focus on the properties of small, representative, protein-like structures, such as peptides. In this article, a powerful Python library is presented, to quickly and efficiently generate realistic peptide model structures. FragBuilder is being made freely available by the authors as open source software.
Frédéric Barraquand, Thomas H.G. Ezard, Peter S. Jørgensen, Naupaka Zimmerman, Scott Chamberlain, Roberto Salguero-Gómez, Timothy J. Curran, Timothée Poisot
FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models
Modeling of the chemical properties of proteins is a challenging task in modern computational biochemistry, leading researchers to focus on the properties of small, representative, protein-like structures, such as peptides. In this article, a powerful Python library is presented, to quickly and efficiently generate realistic peptide model structures. FragBuilder is being made freely available by the authors as open source software.
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