. Author manuscript; available in PMC: 2020 Jan 14.

Published in final edited form as: Phys Chem Chem Phys. 2017 Jun 14;19(23):14937–14946. doi: 10.1039/c7cp00717e

Table 2:

CCS values determined by IMS-MS and computational analysis for DNA and RNA stemloop (SL) construct. Wall time indicates the time necessary to obtain 1ns of simulation data for the given construct.

Name	CCS_IMS-MS Å²	CCS_five-bead Å²	Wall time (s)/ns	CCS_all-atom Å²	Wall time (s)/ns
SL 20 (RNA)	722.3 ± 1.2	861.7 ± 30.3	0.009	844.25 ± 10.21	680
SL 34 (RNA)	1278.8 ± 0.6	1314.7 ± 54.1	0.016	N/A	N/A
SL 16 (DNA)	1025.5 ± 16.53	718.1 ± 35.31	0.006	714.2 ± 17.13	504
SL 28 (DNA)	1501.1 ± 1.5	1101.7 ± 25.46	0.010	1144.2 ± 21.73	1296