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. Author manuscript; available in PMC: 2017 Jan 18.
Published in final edited form as: J Phys Chem B. 2015 Sep 23;119(40):12760–12770. doi: 10.1021/acs.jpcb.5b05791

Table 2.

Average per molecule excess chemical potential μexpw and hydration free energy Δμex=μexpwμbulk(μbulk=9.0(0.1)kcal/mol). The number in parenthesis indicate statistical error, estimated from propagation of standard deviations. The number of long residence water molecules residing simultaneously in the interior of the proteins at T=300 K are indicated by 〈nw〉, the drop of internal hydration due to temperature increase is referred as Δnw = 〈nw300 − 〈nw360.

Mesophile Thermophile
Protein μexpw(kcal/mol) Δµex (kcal/mol) nw 〈Δnw Protein μexpw(kcal/mol) Δµex (kcal/mol) nw 〈Δnw
1B8P -14.3(0.1) -5.3(0.2) 15 8 1BDM -15.0(0.1) -6.0(0.2) 16 10
1GCI -12.6(0.1) -3.6(0.2) 16 8 1THM -13.7(0.1) -4.7(0.2) 16 6
3H1G -13.2(0.1) -4.2(0.2) 1 0 1DZ3 -24.9(0.1) -15.9(0.2) 1 0
1IOH -10.0(0.1) -1.0(0.2) 13 10 3MDS -11.7(0.1) -2.7(0.2) 13 8
3TL2 -14.0(0.1) -5.0(02) 9 5 1A5Z -19.0(0.1) -10.0(0.2) 7 3
1P3J -14.1(0.1) -5.1(0.2) 5 4 1ZIN -16.4(0.1) -7.4(0.2) 5 3
2X8S -14.2(0.1) -5.2(0.2) 49 24 3CU9 -14.5(0.1) -5.5(0.2) 25 13
1GV1 -12.7(0.1) -3.7(0.2) 130 65 4CL3 -15.94(0.1) -3.7(0.2) 135 67