Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
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Title
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
Authors
Keywords
Free energy, Partition coefficients, Distribution coefficients, Non-Boltzmann Bennett, Implicit solvent, SAMPL5, pK<sub>a</sub>, Protomer, Tautomer
Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 30, Issue 11, Pages 1087-1100
Publisher
Springer Nature
Online
2016-09-19
DOI
10.1007/s10822-016-9955-7
References
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