Table 1.

An average number of hydrogen bonds, experimental MIC³⁰, and free energy of binding for the (desleucyl)glycopeptide–PG complexes.

Glycopeptide–PG complex	Average number of H-bonds	MICa (µM)	∆Gbindb (Kcal/mol)	∆Gbindc (Kcal/mol)
Ori–PG	5.50 ± 0.21	< 0.016	− 15.04 ± 0.66	− 125.89 ± 18.06
Des-Ori–PG	4.69 ± 0.16	0.30	− 14.95 ± 0.99	− 112.06 ± 20.98
CEremo–PG	5.91 ± 0.07	0.29	− 13.99 ± 0.64	− 104.36 ± 16.35
Des-CEremo–PG	4.89 ± 0.08	10.00	− 12.56 ± 0.73	− 91.96 ± 17.62
Vanco–PG	5.52 ± 0.37	0.84	− 11.07 ± 0.41	− 88.06 ± 18.14
Des-Vanco–PG	4.76 ± 0.07	> 673	− 8.45 ± 0.48	− 75.77 ± 17.77

^aExperimental minimal inhibitory concentration.

^bBinding energy from umbrella sampling method.

^cBinding energy from MM/PBSA method.