Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga. SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies. Journal of Computer-Aided Molecular Design, 32(10):1203-1216, 2018. [doi]
@article{SelwaKBI18,
title = {SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies},
author = {Edithe Selwa and Ian M. Kenney and Oliver Beckstein and Bogdan I. Iorga},
year = {2018},
url = {https://www.wikidata.org/entity/Q58048679},
researchr = {https://researchr.org/publication/SelwaKBI18},
cites = {0},
citedby = {0},
journal = {Journal of Computer-Aided Molecular Design},
volume = {32},
number = {10},
pages = {1203-1216},
}