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. 2022 Nov 17;126(47):8826–8833. doi: 10.1021/acs.jpca.2c05708

Table 1. Molecular Dynamics Simulation Details.

  number of molecules
 
concn (M) solutea solvent average box length (Å)
0.1 80 43986 110.0
0.5 400 42488 110.0
1.0 802 40617 110.1
1.5 1202 38750 110.2
2.0 1604 36830 110.3
2.5 2004 35003 110.5
2.8 2244 33880 110.6
a

Composed of an equal number of (S)- and (R)-enantiomers.