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. Author manuscript; available in PMC: 2020 Jun 19.
Published in final edited form as: J Phys Chem B. 2019 Aug 28;123(36):7711–7721. doi: 10.1021/acs.jpcb.9b04042

Table 1:

Summary of simulations performed with an ssDNA coating. Center-of-mass separation, D, is calculated from the last 10 ns of simulation data, representing the mean and standard deviation. The time for the GNF to insert a depth less than 3.5 nm, Time (D < 3.5), and total simulation time are both truncated to the nearest nanosecond. The area occupied by the ssDNA at the 1 ns (initial) and the final snapshot are also reported.

ssDNA coating trial D (nm) Time (D < 3.5 nm) (ns) Total Simulation Time (ns) ssDNA area initial : final (nm2) Insert/Flat
2-chains run1 0.58 ± 0.07 6 100 15.6 : 13.9 Insert
2-chains run2 0.91 ± 0.08 43 133 21.1 : 19.9 Insert
2-chains run3 0.95 ± 0.07 13 168 17.4 : 15.9 Flat, Insert at ~100 ns
2-chains run4 0.68 ± 0.06 10 100 20.3 : 13.5 Insert
2-chains run5 0.75 ± 0.11 19 168 18.6 : 11.0 Insert
2-chains run6 0.53 ± 0.10 12 100 24.7 : 14.2 Insert

4-chains run1 2.20 ± 0.08 90 182 39.6 : 38.4 Insert
4-chains run2 2.85 ± 0.10 30 318 49.6 : 47.2 Flat
4-chains run3 1.95 ± 0.14 56 250 53.6 : 36.7 Flat, Insert at ~ 160 ns
4-chains run4 3.20 ± 0.07 36 269 43.3 : 44.8 Flat
4-chains run5 1.93 ± 0.08 30 134 57.4 : 23.1 Insert
4-chains run6 1.36 ± 0.09 10 134 46.1 : 23.9 Insert

6-chains run1 3.11 ± 0.08 49 180 60.9 : 59.2 Flat
6-chains run2 2.70 ± 0.07 313 400 70.2 : 46.1 Insert
6-chains run3 3.21 ± 0.06 68 492 58.0 : 57.1 Flat
6-chains run4 3.06 ± 0.09 276 508 73.7 : 57.4 Flat
6-chains run5 3.01 ± 0.09 127 493 68.8 : 62.3 Flat
6-chains run6 2.44 ± 0.08 179 303 59.1 : 52.4 Insert