Open Force Field Initiative

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Published November 26, 2022 | Version v1
Dataset Open

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Creators

  • 1. Computational Chemistry, Janssen R&D, 45007 Toledo, Spain
  • 2. Computational Chemistry, Janssen R&D, Beerse B-2340, Belgium
  • 3. − The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States
  • 4. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
  • 5. Department of Chemistry, Lancaster University, Lancaster LA1 4YW, U.K
  • 6. Molecular Modeling & Drug Discovery, BASF SE, 67056 Ludwigshafen, Germany
  • 7. Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co KG, 88397 Biberach/Riss, Germany
  • 8. Genentech, Inc., South San Francisco, California 94080, United States
  • 9. Small Molecule Drug Discovery, Bristol Myers Squibb, Princeton, New Jersey 08540, United States
  • 10. Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., 4070 Basel, Switzerland; Present Address: Monte Rosa Therapeutics AG Klybeckstrasse 191, WKL-136.3, 4057 Basel Switzerland
  • 11. Computational Life Science Technology Functions, Crop Science, R&D, Bayer AG, 40789 Monheim, Germany
  • 12. Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine 92617, United States
  • 13. − Data and Computational Sciences, Vertex Pharmaceuticals, Boston, Massachusetts 02210, United States
  • 14. Computational Chemistry & Biologics, Merck KGaA, 64293 Darmstadt, Germany
  • 15. The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States; Chemistry Department, The University of California at Irvine, Irvine, California 92617, United States
  • 16. − XtalPi Inc. Floor 3, International Biomedical Innovation Park II, Shenzhen, Guangdong 518040, China

Description

OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / TDZP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters.

Note: The optimization carried out with OPLS4 including both default and custom parameters was carried out using the ffld_server to include virtual site.

Files

Files (219.6 MB)

Name Size Download all
md5:aff7cb7b3cacc5da43f645de7d00b475
43.6 MB Download
md5:6b85648d2b6e612de33c34de9c73b701
43.5 MB Download
md5:3ebd17bf897afc86c040779210681034
43.6 MB Download
md5:46b1528cef3757a0b26e52ae1c8a8374
44.5 MB Download
md5:1259b96e1db681a3ef5d3e049cf80ec8
44.5 MB Download

Additional details

Related works

Is derived from
Journal article: 10.1021/acs.jcim.2c01185 (DOI)