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Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.
J Comput Aided Mol Des. 2022 Sep;36(9):687-705. doi: 10.1007/s10822-022-00474-1. Epub 2022 Sep 19.
J Comput Aided Mol Des. 2022.
PMID: 36117236
Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol.
Sabatino SJ, Paluch AS.
Sabatino SJ, et al.
J Comput Aided Mol Des. 2021 Oct;35(10):1009-1024. doi: 10.1007/s10822-021-00415-4. Epub 2021 Sep 8.
J Comput Aided Mol Des. 2021.
PMID: 34495430
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