TABLE 5.

Various average properties of right- and left-handed GpA dimers

			Energy, kcal/mol‡
	Buried area,* Å2	Tilt angle,† degree	𝒲	Uint	Uvdw	𝒲elec	ΔGnp
Right-handed configuration
dimer	186.5 ± 30.7	5.7 ± 2.7	332.4 ≥ 19.8	758.2 ± 20.5	−128.8 ± 10.2	−335.3 ± 10.5	38.3 ± 1.8
monomer1	–	21.8 ± 3.7	194.7 ± 13.9	379.0 ± 14.2	−38.6 ± 6.9	−166.1 ± 7.5	20.3 ± 1.9
monomer2	–	21.6 ± 3.9	194.6 ± 13.8	379.2 ± 14.2	−38.1 ± 7.1	−166.7 ± 7.7	20.2 ± 1.8
Left-handed configuration
dimer	188.0 ± 82.1	19.7 ± 4.1	321.7 ± 20.0	765.9 ± 20.4	−137.1 ± 9.9	−341.2 × 10.3	34.3 ± 1.7
monomer1	–	26.5 ± 3.5	188.1 ± 13.9	382.1 ± 14.2	−44.0 ± 6.7	−166.7 ± 6.8	16.6 ± 1.4
monomer2	–	18.8 ± 0.5	196.4 ± 14.2	383.8 ± 14.7	−38.5 ± 7.0	−169.1 ± 7.4	20.2 ± 1.4

The average and fluctuations of right- and left-handed GpA dimers were calculated from 2.6-ns trajectories (after 0.6 ns) for each run. The trajectory for the D2 simulation in Table 3 was used for the right-handed configuration.

^*The buried surface area was calculated using the contact surface defined by the van der Waals radii.

^†The tilt angle is defined the same as in Table 3.

^‡All the energy terms are defined as in Tables 1 and 2.