BibTeX records: Paul Maragakis

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@article{DBLP:journals/jcisd/GreismanWYGSNMS23,
  author       = {Jack B. Greisman and
                  Lindsay Willmore and
                  Christine Y. Yeh and
                  Fabrizio Giordanetto and
                  Sahar Shahamadtar and
                  Hunter M. Nisonoff and
                  Paul Maragakis and
                  David E. Shaw},
  title        = {Discovery and Validation of the Binding Poses of Allosteric Fragment
                  Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations
                  to X-ray Crystallography},
  journal      = {J. Chem. Inf. Model.},
  volume       = {63},
  number       = {9},
  pages        = {2644--2650},
  year         = {2023},
  url          = {https://doi.org/10.1021/acs.jcim.3c00236},
  doi          = {10.1021/ACS.JCIM.3C00236},
  timestamp    = {Fri, 02 Jun 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/GreismanWYGSNMS23.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/YehIGWMS23,
  author       = {Christine Y. Yeh and
                  Jesus A. Izaguirre and
                  Jack B. Greisman and
                  Lindsay Willmore and
                  Paul Maragakis and
                  David E. Shaw},
  title        = {A Conserved Local Structural Motif Controls the Kinetics of {PTP1B}
                  Catalysis},
  journal      = {J. Chem. Inf. Model.},
  volume       = {63},
  number       = {13},
  pages        = {4115--4124},
  year         = {2023},
  url          = {https://doi.org/10.1021/acs.jcim.3c00286},
  doi          = {10.1021/ACS.JCIM.3C00286},
  timestamp    = {Fri, 18 Aug 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/YehIGWMS23.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcisd/MaragakisNCS20,
  author       = {Paul Maragakis and
                  Hunter M. Nisonoff and
                  Brian Cole and
                  David E. Shaw},
  title        = {A Deep-Learning View of Chemical Space Designed to Facilitate Drug
                  Discovery},
  journal      = {J. Chem. Inf. Model.},
  volume       = {60},
  number       = {10},
  pages        = {4487--4496},
  year         = {2020},
  url          = {https://doi.org/10.1021/acs.jcim.0c00321},
  doi          = {10.1021/ACS.JCIM.0C00321},
  timestamp    = {Wed, 01 Sep 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcisd/MaragakisNCS20.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/corr/abs-2002-02948,
  author       = {Paul Maragakis and
                  Hunter M. Nisonoff and
                  Brian Cole and
                  David E. Shaw},
  title        = {A deep-learning view of chemical space designed to facilitate drug
                  discovery},
  journal      = {CoRR},
  volume       = {abs/2002.02948},
  year         = {2020},
  url          = {https://arxiv.org/abs/2002.02948},
  eprinttype    = {arXiv},
  eprint       = {2002.02948},
  timestamp    = {Mon, 10 Feb 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/corr/abs-2002-02948.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@inproceedings{DBLP:conf/sc/ShawDSGMBYDBBCEIKKLLMMPST09,
  author       = {David E. Shaw and
                  Ron O. Dror and
                  John K. Salmon and
                  J. P. Grossman and
                  Kenneth M. Mackenzie and
                  Joseph A. Bank and
                  Cliff Young and
                  Martin M. Deneroff and
                  Brannon Batson and
                  Kevin J. Bowers and
                  Edmond Chow and
                  Michael P. Eastwood and
                  Doug Ierardi and
                  John L. Klepeis and
                  Jeffrey Kuskin and
                  Richard H. Larson and
                  Kresten Lindorff{-}Larsen and
                  Paul Maragakis and
                  Mark A. Moraes and
                  Stefano Piana and
                  Yibing Shan and
                  Brian Towles},
  title        = {Millisecond-scale molecular dynamics simulations on Anton},
  booktitle    = {Proceedings of the {ACM/IEEE} Conference on High Performance Computing,
                  {SC} 2009, November 14-20, 2009, Portland, Oregon, {USA}},
  publisher    = {{ACM}},
  year         = {2009},
  url          = {https://doi.org/10.1145/1654059.1654099},
  doi          = {10.1145/1654059.1654099},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/sc/ShawDSGMBYDBBCEIKKLLMMPST09.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@inproceedings{DBLP:conf/sc/ShawDSGMBYDBBCEIKKLLMMPST09a,
  author       = {David E. Shaw and
                  Ron O. Dror and
                  John K. Salmon and
                  J. P. Grossman and
                  Kenneth M. Mackenzie and
                  Joseph A. Bank and
                  Cliff Young and
                  Martin M. Deneroff and
                  Brannon Batson and
                  Kevin J. Bowers and
                  Edmond Chow and
                  Michael P. Eastwood and
                  Doug Ierardi and
                  John L. Klepeis and
                  Jeffrey Kuskin and
                  Richard H. Larson and
                  Kresten Lindorff{-}Larsen and
                  Paul Maragakis and
                  Mark A. Moraes and
                  Stefano Piana and
                  Yibing Shan and
                  Brian Towles},
  title        = {Millisecond-scale molecular dynamics simulations on Anton},
  booktitle    = {Proceedings of the {ACM/IEEE} Conference on High Performance Computing,
                  {SC} 2009, November 14-20, 2009, Portland, Oregon, {USA}},
  publisher    = {{ACM}},
  year         = {2009},
  url          = {https://doi.org/10.1145/1654059.1654126},
  doi          = {10.1145/1654059.1654126},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/sc/ShawDSGMBYDBBCEIKKLLMMPST09a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@inproceedings{DBLP:conf/sc/TuRBDGJKMMSS08,
  author       = {Tiankai Tu and
                  Charles A. Rendleman and
                  David W. Borhani and
                  Ron O. Dror and
                  Justin Gullingsrud and
                  Morten {\O}. Jensen and
                  John L. Klepeis and
                  Paul Maragakis and
                  Patrick J. Miller and
                  Kate A. Stafford and
                  David E. Shaw},
  title        = {A scalable parallel framework for analyzing terascale molecular dynamics
                  simulation trajectories},
  booktitle    = {Proceedings of the {ACM/IEEE} Conference on High Performance Computing,
                  {SC} 2008, November 15-21, 2008, Austin, Texas, {USA}},
  pages        = {56},
  publisher    = {{IEEE/ACM}},
  year         = {2008},
  url          = {https://doi.org/10.1109/SC.2008.5214715},
  doi          = {10.1109/SC.2008.5214715},
  timestamp    = {Fri, 09 Apr 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/conf/sc/TuRBDGJKMMSS08.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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