Table 4.

The performance of the EVB, the TS binding and PDLD/S binding free energy calculations. ^[a]

	computer time per mutant (runs, processor)	No. of mutants per 24h per 200 processors	No. of mutants per 24h per 1000 processors
$\mathrm{\Delta }{g}_{\mathit{cat}}^{\ne }$ using EVB [b]	16.5 h (1, 1)	29[c]	146[c]
$\mathrm{\Delta }{G}_{\mathit{bind}}^{TS}$ using FEP	8 h (1, 1)	150[d]	750[d]
$\mathrm{\Delta }{G}_{\mathit{bind}}^{\mathit{PDLD}/S}$	2.5 h (1, 1)	480 [d]	2400 [d]

^[a] The calculations were conducted on the University of Southern California HPCC (High Performance Computing and Communication) Linux computer, using Dual Intel Xeon(64-bit) 3.2 GHz 2GB Memory nodes.

^[b] The total computational time of the two reaction steps (the proton transfer and the nucleophilic attack).

^[c] Average over ten runs per mutant.

^[d] Average over four runs per mutant.