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Solvated protein fragments

Unke, Oliver Thorsten; Meuwly, Markus


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{
  "description": "<p>The solvated protein fragments dataset probes many-body intermolecular interactions between&nbsp;<br>\n&quot;protein fragments&quot; and water molecules, which are important for the description of many&nbsp;<br>\nbiologically relevant condensed phase systems. It contains structures for all possible&nbsp;<br>\n&quot;amons&quot; [1] (hydrogen-saturated covalently bonded fragments) of up to eight heavy atoms&nbsp;<br>\n(C, N, O, S) that can be derived from chemical graphs of proteins containing the 20 natural<br>\namino acids connected via peptide bonds or disulfide bridges. For amino acids that can occur&nbsp;<br>\nin different charge states due to (de-)protonation (i.e. carboxylic acids that can be&nbsp;<br>\nnegatively charged or amines that can be positively charged), all possible structures with&nbsp;<br>\nup to a total charge of +-2e are included. In total, the dataset provides reference energies,&nbsp;<br>\nforces, and dipole moments for 2731180 structures calculated at the revPBE-D3(BJ)/def2-TZVP&nbsp;<br>\nlevel of theory [2-5] using the ORCA 4.0.1 code [6,7].&nbsp;</p>\n\n<p>For more details, see https://arxiv.org/abs/1902.08408.</p>\n\n<p>[1] Huang, B. and von Lilienfeld, O. A. arXiv:1707.04146 (2017).<br>\n[2] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br>\n[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br>\n[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br>\n[5] Zhang, Y. and Yang, W. Phys. Rev. Lett. 80, 890 (1998).<br>\n[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br>\n[7] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).</p>", 
  "license": "http://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7503-406X", 
      "@type": "Person", 
      "name": "Unke, Oliver Thorsten"
    }, 
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7930-8806", 
      "@type": "Person", 
      "name": "Meuwly, Markus"
    }
  ], 
  "url": "https://zenodo.org/record/2605372", 
  "datePublished": "2019-03-25", 
  "keywords": [
    "proteins", 
    "amons", 
    "condensed phase", 
    "quantum chemistry", 
    "density functional theory", 
    "DFT"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
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  "identifier": "https://doi.org/10.5281/zenodo.2605372", 
  "@id": "https://doi.org/10.5281/zenodo.2605372", 
  "@type": "Dataset", 
  "name": "Solvated protein fragments"
}
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