Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions

Andrea Bazzoli; Simon P. Kelow; John Karanicolas

doi:10.1371/journal.pone.0140359

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Peer-reviewed

Research Article

Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions

Andrea Bazzoli ,

Contributed equally to this work with: Andrea Bazzoli, Simon P. Kelow

Affiliation Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America
⨯
Simon P. Kelow ,

Contributed equally to this work with: Andrea Bazzoli, Simon P. Kelow

Affiliation Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America
⨯
John Karanicolas

* E-mail: johnk@ku.edu

Affiliations Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America, Department of Molecular Biosciences, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America
⨯

Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions

Andrea Bazzoli,
Simon P. Kelow,
John Karanicolas

Published: October 20, 2015
https://doi.org/10.1371/journal.pone.0140359

About the Authors

Andrea Bazzoli

Contributed equally to this work with: Andrea Bazzoli, Simon P. Kelow

Affiliation Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America

Simon P. Kelow

Contributed equally to this work with: Andrea Bazzoli, Simon P. Kelow

Affiliation Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America

John Karanicolas

* E-mail: johnk@ku.edu

Affiliations Center for Computational Biology, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America, Department of Molecular Biosciences, University of Kansas, 2030 Becker Dr., Lawrence, Kansas, 66045–7534, United States of America

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: AB SPK JK. Performed the experiments: AB SPK. Analyzed the data: AB SPK JK. Wrote the paper: AB SPK JK.

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Protein interactions
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Protein structure
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Protein-protein interactions
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Solvation
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Hydrogen bonding
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Crystal structure
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Drug screening
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Library screening
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