Table 2 Median, minimum and maximum 3D-PSA values in Ă…2 for MD snapshots in different media and charge states
From: Ensemble completeness in conformer sampling: the case of small macrocycles
Mol. No | Median 3D-PSA | Minimum 3D-PSA | Maximum 3D-PSA | ||||||
|---|---|---|---|---|---|---|---|---|---|
w/na | w/cb | c/nc | w/n | w/c | c/n | w/n | w/c | c/n | |
1 | 98.3 | 96.9 | 91.3 | 66.1 | 60.8 | 64.8 | 123.6 | 131.4 | 124.3 |
2 | 98.3 | 98.7 | 85.5 | 62.8 | 65.3 | 55.4 | 126.4 | 131.2 | 123.3 |
3 | 87.0 | Â | 83.1 | 58.8 | Â | 55.1 | 114.3 | Â | 116.1 |
4 | 83.3 | 84.6 | 82.7 | 53.4 | 49.1 | 42.0 | 117.1 | 121.5 | 115.9 |
5 | 83.1 | 85.7 | 84.6 | 55.1 | 50.9 | 53.7 | 116.1 | 117.2 | 115.2 |
6 | 89.9 | 92.1 | 80.0 | 51.5 | 56.2 | 51.4 | 119.0 | 122.5 | 117.6 |
7 | 115.9 | 114.4 | 111.2 | 88.4 | 91.7 | 79.1 | 138.9 | 140.8 | 135.5 |