Table 4.

Free energy information of four minima of sucrose in pure water and water-DMSO mixture at two different temperatures from the ABMD simulations.

	Water			Water-DMSO
	T = 273 K	T = 283 K	T = 300 K	T = 273 K	T = 283 K
positions (φ, ψ) (in degree)
M1	(107.9, 305.7)	(104.5, 306.1)	(104.8, 305.4)	(108.8, 308.5)	(97.7, 302.8)
M2	(72.9,286.6)	(69.7, 283.3)	(69.9, 284.7)	(70.8, 298.6)	(67.2, 286.2)
M3	(85.2, 198.4)	(88.5, 195.9)	(83.3, 196.4)	(96.2, 199.2)	(83.8, 193.3)
M4	(92.2, 51.5)	(92.9, 54.3)	(94.8, 54.9)	(80.5, 54.3)	(89.7, 55.6)
heights (in kcal/mol)
F1	0.0	0.0	0.0	1.8	0.0
F2	0.2	0.3	0.5	0.0	2.1
F3	3.1	2.9	2.9	3.6	1.8
F4	1.6	1.4	1.8	2.4	2.0
probabilities within a radius of 20 degree
P1	0.458	0.557	0.577	0.055	0.748
P2	0.351	0.241	0.355	0.889	0.089
P3	0.002	0.003	0.005	0.002	0.061
P4	0.018	0.018	0.024	0.012	0.015
barriers between minima (in KCal/mol)
B12	0.3	0.6	0.6	0.0	2.2
B23	4.0	3.8	3.4	7.2	2.4
B14	2.6	2.5	2.4	4.3	4.5