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Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1

View ORCID ProfileDavid L. Mobley, View ORCID ProfileCaitlin C. Bannan, Andrea Rizzi, Christopher I. Bayly, View ORCID ProfileJohn D. Chodera, View ORCID ProfileVictoria T. Lim, Nathan M. Lim, View ORCID ProfileKyle A. Beauchamp, View ORCID ProfileMichael R. Shirts, View ORCID ProfileMichael K. Gilson, Peter K. Eastman
doi: https://doi.org/10.1101/286542
David L. Mobley
1Department of Pharmaceutical Science, University of California, Irvine CA 92697
2Department of Chemistry, University of California, Irvine CA 92697
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  • ORCID record for David L. Mobley
Caitlin C. Bannan
2Department of Chemistry, University of California, Irvine CA 92697
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  • ORCID record for Caitlin C. Bannan
Andrea Rizzi
3Tri-Institutional Program in Computational Biology and Medicine, New York NY 10065
5Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center, New York NY 10065
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Christopher I. Bayly
4OpenEye Scientific Software, Santa Fe NM 87507
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John D. Chodera
5Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center, New York NY 10065
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  • ORCID record for John D. Chodera
Victoria T. Lim
2Department of Chemistry, University of California, Irvine CA 92697
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  • ORCID record for Victoria T. Lim
Nathan M. Lim
1Department of Pharmaceutical Science, University of California, Irvine CA 92697
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Kyle A. Beauchamp
6Counsyl, South San Francisco, CA 94080
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  • ORCID record for Kyle A. Beauchamp
Michael R. Shirts
7Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309
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  • ORCID record for Michael R. Shirts
Michael K. Gilson
8Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego
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Peter K. Eastman
9Department of Chemistry, Stanford University, Stanford, CA 94305
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Article Information

doi 
https://doi.org/10.1101/286542
History 
  • July 13, 2018.

Article Versions

  • Version 1 (March 21, 2018 - 15:50).
  • Version 2 (June 15, 2018 - 11:45).
  • You are viewing Version 3, the most recent version of this article.
Copyright 
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY 4.0 International license.

Author Information

  1. David L. Mobley1,2,
  2. Caitlin C. Bannan2,
  3. Andrea Rizzi3,5,
  4. Christopher I. Bayly4,
  5. John D. Chodera5,
  6. Victoria T. Lim2,
  7. Nathan M. Lim1,
  8. Kyle A. Beauchamp6,
  9. Michael R. Shirts7,
  10. Michael K. Gilson8 and
  11. Peter K. Eastman9
  1. 1Department of Pharmaceutical Science, University of California, Irvine CA 92697
  2. 2Department of Chemistry, University of California, Irvine CA 92697
  3. 3Tri-Institutional Program in Computational Biology and Medicine, New York NY 10065
  4. 4OpenEye Scientific Software, Santa Fe NM 87507
  5. 5Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center, New York NY 10065
  6. 6Counsyl, South San Francisco, CA 94080
  7. 7Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309
  8. 8Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego
  9. 9Department of Chemistry, Stanford University, Stanford, CA 94305
  1. *For correspondence:
    dmobley{at}mobleylab.org (DLM)
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Posted July 13, 2018.
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Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1
David L. Mobley, Caitlin C. Bannan, Andrea Rizzi, Christopher I. Bayly, John D. Chodera, Victoria T. Lim, Nathan M. Lim, Kyle A. Beauchamp, Michael R. Shirts, Michael K. Gilson, Peter K. Eastman
bioRxiv 286542; doi: https://doi.org/10.1101/286542
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Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1
David L. Mobley, Caitlin C. Bannan, Andrea Rizzi, Christopher I. Bayly, John D. Chodera, Victoria T. Lim, Nathan M. Lim, Kyle A. Beauchamp, Michael R. Shirts, Michael K. Gilson, Peter K. Eastman
bioRxiv 286542; doi: https://doi.org/10.1101/286542

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