Solvated protein fragments

The solvated protein fragments dataset probes many-body intermolecular interactions between <br> "protein fragments" and water molecules, which are important for the description of many <br> biologically relevant condensed phase systems. It contains structures for all possible <br> "amons" [1] (hydrogen-saturated covalently bonded fragments) of up to eight heavy atoms <br> (C, N, O, S) that can be derived from chemical graphs of proteins containing the 20 natural<br> amino acids connected via peptide bonds or disulfide bridges. For amino acids that can occur <br> in different charge states due to (de-)protonation (i.e. carboxylic acids that can be <br> negatively charged or amines that can be positively charged), all possible structures with <br> up to a total charge of +-2e are included. In total, the dataset provides reference energies, <br> forces, and dipole moments for 2731180 structures calculated at the revPBE-D3(BJ)/def2-TZVP <br> level of theory [2-5] using the ORCA 4.0.1 code [6,7]. For more details, see https://arxiv.org/abs/1902.08408. [1] Huang, B. and von Lilienfeld, O. A. arXiv:1707.04146 (2017).<br> [2] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br> [3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br> [4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br> [5] Zhang, Y. and Yang, W. Phys. Rev. Lett. 80, 890 (1998).<br> [6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br> [7] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).