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. 2015 Jul 13;112(30):9270–9275. doi: 10.1073/pnas.1511780112

Table S1.

Total free-energy cost Δμbulk (with respect to the bulk solution reference) for inserting single water molecules in the first solvation shell of the PS20 in pure water, 1 M TMAO, and 7 M urea (in kilocalories per mole), and average number of water molecules in the polymer first hydration shell Nk

System Δμbulk Nk
Pure Water
 Collapsed −0.16(0.01) 167.57
 Extended −0.14(0.01) 230.6
TMAO
 Collapsed −0.09(0.01) 144.0
 Extended −0.08(0.04) 217.0
Urea
 Collapsed −0.14(0.04) 106.2
 Extended −0.10(0.03) 150.0

SDs are given within parentheses.