. Author manuscript; available in PMC: 2013 Sep 1.

Published in final edited form as: Arch Biochem Biophys. 2012 May 26;525(1):82–91. doi: 10.1016/j.abb.2012.05.012

Table I. Reaction 1 associated energy changes (kcal/mol) computed for four randomly selected snapshots/conformations of each peptide in vacuum and in implicit water.

	n = 0	n = 1	n = 2	n = 4
Vacuum	−6.4 ± 6.0	−4.4 ± 2.2	−7.1 ± 4.0	−6.8 ± 2.7
Implicit Water	−7.1 ± 6.6	−4.8 ± 3.4	−6.4 ± 2.1	−7.2 ± 2.8