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. Author manuscript; available in PMC: 2011 Apr 13.
Published in final edited form as: J Chem Theory Comput. 2010 Apr 13;6(4):1401–1412. doi: 10.1021/ct900676b

Table 1.

The REMD pKa predictions of reference compounds

pKa Aspartate Glutamate Histidine Lysine Tyrosine
REMD 3.97(0.01) 4.41(0.01) 6.40(0.03) 10.42(0.01) 9.61(0.01)
Reference 4.0 4.4 6.5 10.4 9.6

The numbers in parenthesis are the standard errors.