Fig. 8

Dot plot of entropy estimates for the pMHC binding groove for each of the 10 runs of the free and the TCR-bound pMHC molecule, where the first 50 ns of the simulations were excluded from the analysis. Mean ± SD of entropic energy values T·S at T = 310 K: 5060.91 ± 93.16 kJ/mol (bound) versus 5159.33 ± 80.84 kJ/mol (free). Difference of mean values: TΔS =  − 98.43 kJ/mol. Standard error of TΔS: 39.0 kJ/mol. The difference TΔS of respective mean values was statistically significant (two-sided t-test for independent samples, p = 0.021)