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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Dec 10;9(12):5430–5449. doi: 10.1021/ct400781b

Table 6.

Impact of condensed phase optimization on the overlap of the (Ala)4X(Ala)4 and PDB χ1/χ2 probability distributions.

Residue, X χ1 OC χ2 OC
QM only Final QM only Final
Arg 0.56 0.82 0.70 0.85
Asn 0.75 0.82 0.51 0.61
Asp 0.54 0.65 0.58 0.79
Cys 0.87
Gln 0.90 0.92 0.36 0.60
Glu 0.85 0.68 0.26 0.81
Hsd 0.80 0.94 0.77 0.80
Ile 0.07 0.78 0.15 0.89
Leu 0.88 0.92
Lys 0.70 0.81 0.20 0.93
Met 0.80 0.92 0.75 0.88
Phe 0.69 0.94 0.87 0.89
Ser 0.47 0.74
Thr 0.31 0.74
Trp 0.73 0.86 0.59 0.74
Tyr 0.94 0.72 0.73 0.74
Val 0.87