. Author manuscript; available in PMC: 2014 Mar 24.

Published in final edited form as: J Comput Chem. 2002 Dec;23(16):1515–1531. doi: 10.1002/jcc.10125

Table 1.

RMS Deviations of Three-Body Energies for Dipeptides Computed with Quantum Mechanics and Polarizable Force Field and Average Three-Body Energies.

Dipeptide	E₁₂₃ RMS deviations/maximum deviations, kcal/mol	Average/maximum E₁₂₃, kcal/mol
Alanine	0.158/0.466	0.299/0.784
Serine	0.173/0.785	0.257/1.629
Phenylalanine	0.122/0.281	0.195/0.790
Cysteine	0.293/1.350	0.280/2.016
Asparagine	0.267/1.363	0.275/1.425
Glutamine	0.208/2.888	0.227/3.174
Histidine	0.280/1.614	0.249/4.267
Leucine	0.152/0.521	0.278/1.013
Isoleucine	0.258/1.984	0.307/2.592
Valine	0.136/0.340	0.286/1.154
Methionine	0.245/1.167	0.260/2.007
Proline	0.171/0.285	0.370/0.927
Tryptophan	0.276/0.949	0.196/4.178
Threonine	0.182/0.935	0.287/1.744
Tyrosine	0.450/1.775	0.179/1.402
Aspurtic acid	0.333/1.155	0.376/3.206
Glutamic acid	0.244/1.146	0.282/2.161
Lysine	0.166/1.693	0.162/2.273
Protonated histidine	0.130/0.628	0.174/1.137
Arginine	0.120/1.253	0.196/1.798