Fig. 3: Gamma distribution and adsorption free energy estimates.
From: Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
a Curves represent the gamma fitting derived from total work data; circles represent the gamma fitting derived from the average of 10X random selection of 90% of total work data. The agreement shows that there is no overfitting. The gamma distribution shapes for datasets A, B, C, and D are different, but they converge to the same small work value ~17 kBT which is crucial for adsorption free energy estimates. b The solid contour lines show that the free energy 5, 9, 13, 17, 21, and 25 kBT can be achieved by infinite combination of shape and rate parameter α and λ of a gamma distribution. The estimates for datasets A, B, C, and D coincide with the contour line of 17kBT, and thus the estimated adsorption free energies agree well with the theoretical value ~17 kBT.
