. 2017 Feb 1;43(1):87–103. doi: 10.1007/s10867-016-9435-2

Table 1.

The average of RMSD, Rg, accessible surface area (ASA) of aspartame, temperature, intermolecular hydrogen bonds between aspartame and water, and potential energy of entire simulation box during the last 60 ns of 80 ns MD simulation of aspartame in absence and presences of different cations

Cation	RMSD of aspartame atoms (nm)	Rg (nm)	ASA of aspartame (nm²)	Temperature (K)	Intermolecular hydrogen bonds between aspartame and water molecules	Potential energy of entire simulation box (kJ/mol)
Without ion	0.19 ± 0.03	0.36 ± 0.01	5.35 ± 0.19	300 ± 1.83	10.8 ± 1.55	−413891 ± 776
Cd⁺²	0.2 ± 0.03	0.35 ± 0.01	4.34 ± 0.15	300 ± 1.7	7.16 ± 1.32	−423846 ± 687
Fe⁺²	0.2 ± 0.03	0.35 ± 0.01	4.41 ± 0.15	300 ± 1.8	7.32 ± 1.35	−421690 ± 721
Ca⁺²	0.2 ± 0.02	0.35 ± 0.01	4.40 ± 0.15	299.9 ± 1.7	9.06 ± 2.25	−419757 ± 714
Zn⁺²	0.18 ± 0.05	0.36 ± 0.01	5.34 ± 0.19	299.8 ± 1.8	7.42 ± 1.42	−394553 ± 549
Na⁺	0.2 ± 0.04	0.36 ± 0.01	4.43 ± 0.15	300 ± 1.8	10.87 ± 1.6	−419900 ± 642