. Author manuscript; available in PMC: 2013 Oct 9.

Published in final edited form as: J Chem Theory Comput. 2012 Mar 12;8(10):3769–3776. doi: 10.1021/ct300024z

Table 3.

Free energy values (kcal/mol) from the simulated ensemble.

State	True ΔA	Calculated ΔA^a	Error in ΔA	Calculated Uncertainty in ΔA^a	True Shift in A	Calculated Shift in A^a,b
1	25.0	30.2	5.24	±8.89	−0.702	3730
2	84.5	85.0	0.495	±9.40	−4.52	6590
3	0	0	0	±9.88	−0.258	−2840
4	88.0	93.5	5.55	±8.98	−1.36	2880
5	7.86	5.09	−2.77	±10.0	−3.47	−9860

Columns marked with the superscript “a” represent quantities that could be calculated in a real computational experiment while the remaining quantities come from the simulated ensemble and are generally not known in a real computational experiment.

The calculated shifts in A come from Taylor series estimation up to 4^th order. ΔA values are computed with state 3 (lowest energy state) as a reference.