Table 2.

MM/PBSA binding free energy decomposition.

Glycopeptide–PG complex	∆Evdw (Kcal/mol)	∆Eelec (Kcal/mol)	∆Gbinda (Kcal/mol)
Ori–PG	− 62.08 ± 8.99	− 117.29 ± 9.86	− 125.89 ± 18.06
Des-Ori–PG	− 54.37 ± 9.04	− 111.90 ± 10.10	− 112.06 ± 20.98
CEremo–PG	− 47.76 ± 8.86	− 110.51 ± 10.17	− 104.36 ± 16.35
Des-CEremo–PG	− 40.09 ± 8.76	− 104.95 ± 10.43	− 91.96 ± 17.62
Vanco–PG	− 44.95 ± 8.46	− 101.69 ± 9.82	− 88.06 ± 18.14
Des-Vanco–PG	− 35.97 ± 8.37	− 99.35 ± 10.41	− 75.77 ± 17.77

^aMM/PBSA approach.