Table 1.

Protein families and pdb codes employed for simulations.

protein family (size)	pdb code
acetylcholinesterase (5)	1EVE, 1H22, 1J07, 1Q84, 1ZGC
cyclooxygenase (6)	1EQG, 1EQH, 1HT5, 1HT8, 1Q4G, 4COX
EGFR (5)	2ITP, 2ITT, 2ITY, 2RGP, 3BEL
HIV PR (12)	1AJV, 1DMP, 1HVR, 1MER, 1MES, 1MET, 1QBS, 2F80, 2F81, 2IDW, 2IEN, 2IEO
HIV RT (10)	1C1B, 1C1C, 1VRU, 2BE2, 2RKI, 2ZD1, 3BGR, 3DLE, 3DLG, 3DOL
IGF1R (4)	2ZM3, 3NW5, 3NW6, 3NW7
neuraminidase (10)	1BJI, 1F8B, 1F8C, 1F8D, 1F8E, 1MWE, 1NNB, 1NNC, 1XOE, 1XOG
streptavidin (5)	1DF8, 1SRG, 1SRI, 1SRJ, 2IZL
Total N = 57 systems