SAMPL4, a blind challenge for computational solvation free energies: the compounds considered.
作者： J. Peter Guthrie
DOI: 10.1007/S10822-014-9738-Y
关键词:
摘要: For the fifth time I have provided a set of solvation energies (1 M gas to 1 M aqueous) for a SAMPL challenge. In this set there are 23 blind compounds and 30 supplementary …
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