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Adobe PDF - 702.3 KB - MD5: 4479f3368ea15c9a21c9aab5bb4b8e93
VdW energy, electrostatic energy and total interaction energy of SH13-LSTa, SH13-LSTc, TW17-LSTa and TW17-LSTc during the whole simulation (50 ns).
Adobe PDF - 424.2 KB - MD5: 406071fc726dd2e39ef9d9e18464e718
Two rounds of 50 ns molecular dynamics simulation for SH13-LSTa, SH13-LSTc, TW17-LSTa, TW17-LSTc
Adobe PDF - 153.1 KB - MD5: 5bffd0fe476660469a28b80d928ffaf6
Residue contributions during the whole simulation process.
Adobe PDF - 24.5 KB - MD5: 7f03fe7c34e33a584ff0c79e34419e95
Average energy contribution of residues that involved in receptorligand interactions in the optimally docked complexes
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