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. Author manuscript; available in PMC: 2011 Mar 8.
Published in final edited form as: J Phys Chem B. 2011 Jan 19;115(5):1323–1328. doi: 10.1021/jp105160a

Table 1.

Cutoff Effects on the Electrostatic Interaction Energies for Both Urea and Water in Bulk

(a) Pure 8 M Urea
urea
water
cutoff Å electrostatic Vdw electrostatic Vdw
8 −16.7 −7.7 −18.9 1.31
10 −17.4 −8.3 −19.6 1.20
12 −18.7 −8.5 −20.1 1.15
20 −21.3 −8.7 −20.2 1.10
80 −20.1 −8.8 −21.4 1.10
(b) Lysozyme in 8 M Urea
urea
water
cutoff Å electrostatic Vdw electrostatic Vdw
8 −13.11 −6.37 −15.39 0.98
10 −15.77 −6.82 −17.66 0.90
12 −16.36 −6.99 −18.22 0.81
20 −20.75 −7.19 −18.63 0.76
80 −20.70 −7.22 −20.44 0.77