Table 3.

Average change in main-chain hydrogen bonding per peptide during the last 50 ns simulations with the crystal structure as a reference

Sequence	T (K)	AMBER19SB	CHARMM36m	OPLS-AA/M
NNQQNY	293	0.3	−0.1	−0.1
NNQQNY	100	0.0	0.1	0.1
GNNQQNY	293	0.0	0.0	−0.1
GNNQQNY	100	−0.7	0.0	−0.0
NNQQ (1)	298	0.2	−0.0	0.1
NNQQ (1)	100	0.2	0.1	0.2
NNQQ (2)	298	0.1	0.2	0.2
NNQQ (2)	100	0.2	0.2	0.3
GGVVIA	291	0.1	−0.0	0.2
GGVVIA	100	0.5	−0.1	−0.1
MVGGVV (1)	298	0.2	−0.1	−0.5
MVGGVV (1)	100	0.0	−0.0	−0.2
MVGGVV (2)	291	0.1	−0.7	−0.3
MVGGVV (2)	100	0.8	−0.4	0.1
VQIVYK	291	−0.0	−0.0	−0.1
VQIVYK	100	−0.0	0.1	0.3
LYQLEN	310	−0.2	0.4	0.1
LYQLEN	100	0.5	0.2	−0.2
VEALYL	310	0.0	0.6	0.5
VEALYL	100	0.2	0.8	0.1
NNFGAIL	293	0.4	0.2	0.1
NNFGAIL	100	0.8	−0.2	−0.1
SSTNVG	293	0.0	0.0	0.4
SSTNVG	100	0.2	−0.0	−0.0