Table 2. Effects of alanine substitution on RON (A) and MSP (B) to contribution of binding energy (∆GBind) for RON-MSP complex calculated using MM-GBSA method in a 1 to 10 ns molecular dynamic simulation.
| 1ns | 2ns | 3ns | 4ns | 5ns | 6ns | 7ns | 8ns | 9ns | 10ns | 1ns | ||
| A) | WT | -77.17 | -77.85 | -78.58 | -77.81 | -77.78 | -77.17 | -78.33 | -79.10 | -80.36 | -81.91 | |
| E 190 A | -76.19 | -78.62 | -81.58 | -85.02 | -84.85 | -85.41 | -86.74 | -88.76 | -91.26 | -94.65 | ||
| Q 193 A | -51.91 | -55.39 | -56.27 | -58.29 | -60.57 | -62.00 | -63.08 | -64.22 | -64.15 | -63.56 | ||
| S 195 A | -94.36 | -91.40 | -89.31 | -86.62 | -86.64 | -87.50 | -89.57 | -91.20 | -91.76 | -92.19 | ||
| R 220 A | -49.73 | -50.15 | -49.67 | -50.17 | -50.67 | -51.18 | -51.70 | -51.52 | -51.33 | -52.06 | ||
| E 287 A | -69.70 | -67.19 | -67.55 | -66.75 | -65.81 | -65.60 | -65.24 | -64.51 | -64.20 | -63.79 | ||
| P 288 A | -74.01 | -62.30 | -59.40 | -59.00 | -58.62 | -58.67 | -58.01 | -58.14 | -57.92 | -58.12 | ||
| E 289 A | -59.17 | -58.18 | -59.67 | -60.61 | -61.96 | -64.52 | -64.92 | -65.35 | -67.40 | -68.80 | ||
| H 424 A | -71.45 | -65.70 | -67.52 | -67.99 | -68.51 | -70.10 | -70.94 | -71.88 | -72.46 | -73.37 | ||
| E 190 A/S 195 A | -70.09 | -68.40 | -67.30 | -65.73 | -64.15 | -64.02 | -69.99 | -65.81 | -66.26 | -67.10 | ||
| B) | WT | -77.17 | -77.85 | -78.58 | -77.81 | -77.78 | -77.17 | -78.33 | -79.10 | -80.36 | -81.91 | |
| R 521 A | -69.23 | -70.67 | -69.80 | -71.45 | -70.41 | -67.89 | -66.31 | -65.83 | -65.14 | -63.65 | ||
| C 527 A | -83.18 | -79.98 | -78.55 | -80.10 | -83.16 | -82.49 | -81.23 | -79.92 | -78.73 | -77.63 | ||
| H 528 A | -72.37 | -69.73 | -68.66 | -66.65 | -66.17 | -67.20 | -68.09 | -69.49 | -70.27 | -70.38 | ||
| S 565 A | -58.67 | -60.44 | -63.05 | -64.01 | -67.13 | -67.90 | -67.93 | -68.80 | -70.12 | -71.47 | ||
| R 639 A | -79.74 | -77.52 | -82.47 | -85.12 | -87.36 | -89.09 | -91.37 | -93.07 | -94.06 | -93.91 | ||
| E 644 A | -90.27 | -89.90 | -93.40 | -95.66 | -96.18 | -95.22 | -94.30 | -93.31 | -93.29 | -93.42 | ||
| E 658 A | -52.77 | -53.15 | -54.63 | -53.59 | -51.00 | -49.41 | -49.05 | -49.24 | -49.31 | -49.28 | ||
| R 683 A | -47.54 | -48.21 | -51.97 | -54.61 | -56.40 | -57.25 | -57.53 | -57.68 | -58.10 | -58.24 | ||
| R 639 A/E 644 A | -65.58 | -61.56 | -55.29 | -53.06 | -51.88 | -52.91 | -51.99 | -54.55 | -53.77 | -55.28 |