TABLE III.
Protein ID | No. of Triangles |
Gpol (kcal/mol)
|
Timing (s)
|
||
---|---|---|---|---|---|
PL | AS | PL | AS | ||
1PPE | 24244 | −835.5639 | −825.3252 | 17.27 | 18.26 |
6004 | −852.7130 | −828.2158 | 5.09 | 5.39 | |
2748 | −933.9562 | −845.5085 | 2.74 | 3.27 | |
| |||||
1HIA | 27480 | −1361.2266 | −1340.6384 | 30.23 | 31.18 |
7770 | −1389.0175 | −1347.8067 | 9.43 | 9.93 | |
3510 | −1571.8908 | −1388.4665 | 5.21 | 5.21 | |
| |||||
1CGI | 29108 | −1371.7419 | −1343.1496 | 39.64 | 40.31 |
8712 | −1399.1948 | −1346.2230 | 12.94 | 12.64 | |
3674 | −1678.4447 | −1394.2270 | 7.40 | 6.11 | |
| |||||
7CEI | 54544 | −3758.7928 | −3711.3626 | 29.04 | 29.96 |
17044 | −3771.7803 | −3753.3377 | 10.03 | 9.89 | |
5324 | −3876.7333 | −3826.1959 | 4.11 | 4.08 | |
| |||||
1F51 | 87516 | −11656.0327 | −11411.9689 | 123.55 | 121.52 |
33660 | −11691.4450 | −11622.8886 | 51.95 | 52.56 | |
8290 | −12527.8362 | −11721.4931 | 21.01 | 21.55 | |
| |||||
1KXP | 402812 | −13258.0206 | −13121.3053 | 975.08 | 977.96 |
134272 | −13325.0423 | −13264.7272 | 340.16 | 346.31 | |
94352 | −14669.1209 | −14071.9965 | 246.68 | 244.33 |