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. Author manuscript; available in PMC: 2008 Dec 13.
Published in final edited form as: J Phys Chem B. 2007 Nov 16;111(49):13797–13806. doi: 10.1021/jp075051y

Table 1.

Simulation setup of RSHVV tethered on surface (A, B and C) and free in solution (D and E). Note that two additional chloride ions are added into simulation box A, B, C and E and one additional chloride ion is added into simulation box D, respectively, to neutralize the charge of the systems.

Simulation Peptide Salt concentration Box size (nm3) Water molecules Sodium Chloride
A Tethered 0.14M 4.05× 3.50 × 6.70 2712 7 9
B Tethered 0.14M 4.05× 3.50 × 6.70 2712 7 9
C Tethered 0.14M 4.05× 3.50 × 6.70 2712 7 9
D Free 0.14M 4.01× 4.01 × 4.01 2154 6 7
E Free 0 M 4.02× 4.02 × 4.02 2164 0 2