Table 3.

Average molecular dipole moment differences (MM-QM, Debye) and average molecular polarizability scaling (MM/QM) of dipeptides with different conformations, using the original Drude-2013 and optimized Drude-2019 FFs.

	Drude-2013			Drude-2019
RESI	Avg Dipole (MM-QM)	Avg Polarizablity (MM/QM)		Avg Dipole (MM-QM)	Avg Polarizablity (MM/QM)
ARG	−3.24	1.05		−0.02	0.83
ASN	−0.11	0.89		0.05	0.85
ASP	0.85	0.83		0.65	0.75
CYS	−0.30	0.78		−0.30	0.80
GLN	−0.96	1.00		−0.22	0.85
GLU	−2.70	1.00		0.51	0.75
HSD	0.61	0.86		−0.10	0.84
HSE	0.83	0.86		−0.15	0.84
HSP	0.25	0.92		0.69	0.86
ILE	−0.69	0.91		−0.57	0.85
LEU	−0.60	1.05		−0.56	0.84
LYS	−3.51	1.06		0.82	0.83
MET	−0.35	0.98		−0.24	0.81
THR	0.18	0.83		−0.09	0.84
TYR	−0.39	0.82		−0.34	0.82
TRP	−0.46	0.93		−0.33	0.84
PHE	−0.46	0.85		−0.39	0.84
SER	−0.06	0.83		−0.07	0.85
Average	−0.62±0.30	0.91±0.02		−0.04±0.10	0.83±0.01

Errors represent standard errors over the amino acids.