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"SAMPL6: calculation of macroscopic pK a values from ab initio quantum ..."
Edithe Selwa et al. (2018)
- Edithe Selwa, Ian M. Kenney, Oliver Beckstein
, Bogdan I. Iorga
:
SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies. J. Comput. Aided Mol. Des. 32(10): 1203-1216 (2018)
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