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. 2014 Sep 18;10(10):4515–4534. doi: 10.1021/ct500643c

Table 2. Correlations between 1–4 Nonbonded Terms and All Other Nonbonded Terms in 628 Conformations of Many Dipeptide Systemsa.

dipeptide Lennard–Jones electrostatic
Ash 0.34 –0.67
Asn 0.20 –0.74
Asp 0.30 –0.96
Cys –0.12 –0.91
Hid –0.37 –0.77
Hie –0.06 –0.91
Hip 0.12 –0.37
Ile 0.36 –0.99
Leu –0.19 –0.99
Phe 0.08 –0.97
Ser 0.40 –0.94
Thr 0.46 –0.95
Trp 0.12 –0.88
Tyr 0.10 –0.95
Val 0.53 –0.98
a

Like Table 1, this table compares MM energies computed for each of two optimized variants of a dipeptide conformation.