TABLE 2.

Calculation of ß₂₂ and contributing terms based on Eq. 17

pH	z	I	ß22,s + 7πa3/6	ß22,l	ß22,calc	ß22,exp
5.0	10.2	0.015	35.0	−108.9	−73.9	−51.8
5.0	–	0.030	22.3	−55.6	−33.3	−21.8
5.0	–	0.060	13.0	−28.1	−15.1	−5.7
7.0	8.0	0.007	31.1	−123.5	−92.4	−59.0
7.0	–	0.022	19.6	−42.3	−22.7	−14.1
7.0	–	0.052	10.2	−18.5	−8.3	−5.0
9.0	6.7	0.007	27.2	−81.9	−54.7	−56.3
9.0	–	0.022	16.4	−28.3	−11.9	−18.9
9.0	–	0.052	7.8	−12.5	−4.7	−7.5

The sphere diameter for the electrostatics calculations is 38.2 Å. Following Neal et al. (1998), this diameter is 20% greater than that for an equivalent volume defined as density/molecular weight (Roth et al., 1996). The mean excluded volume from the MD simulations gives a diameter of 36.4 Å. The contribution from 7πa³/6 is 5.9 × 10⁻⁴ mol ml/g². Other details as in Table 1.