Table 2.
Charging free energies 
of the guest molecules MAM and ACE in hydrated host molecules CAPO, CHB, CPOS, and CNEG, as well as in water, computed in cubic computational boxes of edge length L containing Nw water molecules using LS or BM electrostatic interactions (sections “Simulated guest-host systems“ and ”MD simulations”). Values obtained with the LS scheme in boxes of edge lengths
, and Ll are labeled LS,ss, LS,s, LS,m, and LS,l, respectively, and values obtained with the BM scheme in boxes of edge lengths Lm and Ll are labeled BM,m and BM,l, respectively. The charging free energy
[eqs. (19) and (20)] is calculated as a sum of the raw charging free energy
[eq. (7)], and the correction terms
, and
[eqs. (10), (11), (14), (15), (16), (17), (18)]. Error estimates on the raw charging free energies refer to the statistical uncertainty obtained from block averaging.88
| Guest | Host/water | Scheme | Nw | L (nm) |
 (kJ mol−1) |
 (kJ mol−1) |
 (kJ mol−1) |
 (kJ mol−1) |
 (kJ mol−1) |
 (kJ mol−1) |
|---|---|---|---|---|---|---|---|---|---|---|
| MAM | CAPO | LS,ss | 471 | 2.46 | −4.4± 0.2 | −71.2 | −75.4 | 0.0 | −0.2 | −151.2 |
| LS,s | 780 | 2.90 | −12.4± 0.2 | −62.4 | −76.3 | 0.0 | −0.1 | −151.2 | ||
| LS,m | 1095 | 3.24 | −17.6± 0.2 | −56.8 | −76.9 | 0.0 | −0.1 | −151.4 | ||
| LS,l | 1792 | 3.81 | −24.7± 0.2 | −49.2 | −77.1 | 0.0 | −0.1 | −151.1 | ||
| BM,m | 1095 | 3.24 | −8.5± 0.2 | −72.3 | −68.9 | 0.0 | −0.3 | −150.0 | ||
| BM,l | 1792 | 3.81 | −9.7± 0.2 | −71.3 | −67.8 | 0.0 | −0.3 | −149.1 | ||
| CHB | LS,ss | 469 | 2.46 | −38.7± 0.8 | −70.5 | −75.4 | −0.7 | −0.2 | −185.5 | |
| LS,s | 780 | 2.90 | −47.3± 0.9 | −61.8 | −76.3 | −0.4 | −0.1 | −185.9 | ||
| LS,m | 1095 | 3.24 | −53.2± 0.8 | −56.3 | −77.1 | −0.3 | −0.1 | −187.0 | ||
| LS,l | 1781 | 3.81 | −59.7± 0.9 | −48.9 | −77.3 | −0.2 | −0.1 | −186.2 | ||
| BM,m | 1095 | 3.24 | −44.1± 0.3 | −71.2 | −69.0 | −0.9 | −0.3 | −185.5 | ||
| BM,l | 1781 | 3.80 | −44.3± 0.3 | −70.2 | −68.0 | −0.9 | −0.3 | −183.7 | ||
| CPOS | LS,ss | 473 | 2.46 | 115.7± 0.5 | −209.7 | −75.4 | 155.8 | −0.2 | −13.8 | |
| LS,s | 780 | 2.90 | 111.2± 0.5 | −184.6 | −76.3 | 133.3 | −0.1 | −16.5 | ||
| LS,m | 1090 | 3.23 | 107.6± 0.6 | −168.6 | −76.9 | 120.0 | −0.1 | −18.0 | ||
| LS,l | 1772 | 3.80 | 102.8± 0.6 | −146.4 | −77.1 | 102.6 | −0.1 | −18.2 | ||
| BM,m | 1090 | 3.23 | 122.2± 0.5 | −212.8 | −69.1 | 142.4 | −0.3 | −17.6 | ||
| BM,l | 1772 | 3.80 | 119.7± 0.6 | −209.9 | −68.2 | 142.4 | −0.3 | −16.3 | ||
| CNEG | LS,ss | 473 | 2.46 | −234.2± 1.8 | 69.9 | −75.4 | −157.9 | −0.2 | −397.8 | |
| LS,s | 780 | 2.90 | −245.4± 1.8 | 61.5 | −76.3 | −134.6 | −0.1 | −394.9 | ||
| LS,m | 1095 | 3.25 | −252.6± 1.6 | 56.0 | −76.5 | −120.5 | −0.1 | −393.7 | ||
| LS,l | 1785 | 3.81 | −261.2± 1.9 | 48.6 | −77.2 | −102.9 | −0.1 | −392.8 | ||
| BM,m | 1095 | 3.25 | −248.9± 0.4 | 70.8 | −68.3 | −145.1 | −0.3 | −391.8 | ||
| BM,l | 1785 | 3.81 | −248.7± 0.4 | 69.8 | −67.7 | −145.1 | −0.3 | −392.0 | ||
| Water | LS,ss | 533 | 2.54 | −172.6± 0.5 | −75.8 | −77.8 | 0.0 | −0.2 | −326.4 | |
| LS,s | 800 | 2.90 | −181.8± 0.5 | −66.7 | −78.3 | 0.0 | −0.1 | −326.9 | ||
| LS,m | 1091 | 3.21 | −188.1± 0.5 | −60.4 | −78.4 | 0.0 | −0.1 | −327.0 | ||
| LS,l | 1827 | 3.80 | −197.8± 0.5 | −51.3 | −79.2 | 0.0 | −0.1 | −328.4 | ||
| BM,m | 1091 | 3.21 | −173.7± 0.5 | −77.4 | −76.6 | 0.0 | −0.3 | −328.0 | ||
| BM,l | 1827 | 3.80 | −175.5± 0.5 | −75.7 | −79.2 | 0.0 | −0.3 | −330.7 | ||
| ACE | CAPO | LS,ss | 468 | 2.46 | −74.5± 0.2 | −70.8 | 75.4 | 0.0 | −0.3 | −70.2 |
| LS,s | 780 | 2.90 | −84.5± 0.2 | −62.1 | 76.3 | 0.0 | −0.2 | −70.5 | ||
| LS,m | 1095 | 3.24 | −90.8± 0.3 | −56.5 | 76.8 | 0.0 | −0.1 | −70.6 | ||
| LS,l | 1792 | 3.81 | −99.1± 0.3 | −49.0 | 77.1 | 0.0 | −0.1 | −71.1 | ||
| BM,m | 1095 | 3.24 | −65.9± 0.3 | −71.7 | 68.4 | 0.0 | −0.4 | −69.6 | ||
| BM,l | 1792 | 3.81 | −66.2± 0.3 | −70.7 | 67.4 | 0.0 | −0.4 | −69.9 | ||
| CHB | LS,ss | 471 | 2.46 | −117.8± 0.5 | −70.2 | 75.4 | −0.2 | −0.3 | −113.1 | |
| LS,s | 780 | 2.90 | −128.0± 0.6 | −61.7 | 76.3 | −0.1 | −0.2 | −113.7 | ||
| LS,m | 1090 | 3.24 | −134.1± 0.6 | −56.3 | 76.9 | −0.1 | −0.1 | −113.7 | ||
| LS,l | 1784 | 3.81 | −142.7± 0.6 | −48.8 | 77.2 | −0.1 | −0.1 | −114.5 | ||
| BM,m | 1090 | 3.24 | −109.5± 0.4 | −71.0 | 68.5 | −0.3 | −0.3 | −112.6 | ||
| BM,l | 1784 | 3.81 | −110.0± 0.4 | −70.0 | 67.6 | −0.3 | −0.3 | −113.0 | ||
| CPOS | LS,ss | 474 | 2.47 | −288.7± 0.3 | 70.0 | 75.5 | −157.6 | −0.3 | −301.1 | |
| LS,s | 780 | 2.90 | −301.9± 0.3 | 61.6 | 76.3 | −134.5 | −0.2 | −298.7 | ||
| LS,m | 1095 | 3.24 | −310.1± 0.3 | 56.1 | 76.5 | −120.5 | −0.1 | −298.1 | ||
| LS,l | 1781 | 3.80 | −319.8± 0.3 | 48.8 | 77.3 | −103.0 | −0.1 | −296.8 | ||
| BM,m | 1095 | 3.24 | −290.5± 0.3 | 70.8 | 68.3 | −144.8 | −0.3 | −296.5 | ||
| BM,l | 1781 | 3.80 | −289.3± 0.3 | 69.8 | 67.9 | −144.9 | −0.3 | −296.8 | ||
| CNEG | LS,ss | 479 | 2.47 | 37.5± 0.4 | −208.9 | 75.5 | 155.8 | −0.3 | 59.5 | |
| LS,s | 780 | 2.90 | 30.2± 0.4 | −184.6 | 76.3 | 133.7 | −0.2 | 55.4 | ||
| LS,m | 1095 | 3.24 | 25.0± 0.4 | −168.2 | 76.7 | 120.0 | −0.1 | 53.4 | ||
| LS,l | 1788 | 3.81 | 18.0± 0.4 | −146.1 | 77.2 | 102.5 | −0.1 | 51.5 | ||
| BM,m | 1095 | 3.24 | 55.4± 0.4 | −212.9 | 68.4 | 143.2 | −0.3 | 53.8 | ||
| BM,l | 1788 | 3.81 | 53.3± 0.4 | −210.1 | 67.7 | 143.2 | −0.3 | 53.8 | ||
| Water | LS,ss | 526 | 2.53 | −300.8± 0.6 | −76.0 | 77.6 | 0.0 | −0.3 | −299.5 | |
| LS,s | 800 | 2.90 | −310.6± 0.7 | −66.6 | 78.3 | 0.0 | −0.2 | −299.1 | ||
| LS,m | 1132 | 3.25 | −318.6± 0.7 | −59.7 | 78.9 | 0.0 | −0.1 | −299.5 | ||
| LS,l | 1826 | 3.81 | −327.0± 0.7 | −51.2 | 79.1 | 0.0 | −0.1 | −299.2 | ||
| BM,m | 1132 | 3.25 | −299.8± 0.6 | −77.2 | 77.0 | 0.0 | −0.3 | −300.3 | ||
| BM,l | 1826 | 3.81 | −301.5± 0.6 | −75.6 | 79.0 | 0.0 | −0.3 | −298.4 |