. Author manuscript; available in PMC: 2014 Jul 25.

Published in final edited form as: J Chem Theory Comput. 2013 Jul 25;9(9):4046–4063. doi: 10.1021/ct4003702

Table 5.

Comparison of J-coupling values (Hz) from AMOEBA simulations and NMR experimental data for the GPGG tetrapeptide.

Residue index	J-coupling type	J-simulation (B972 EPR-III)	J-simulation (B3LYP EPR-III)	J-expt.¹¹⁹
Pro-2	J(H_α,C’)	1.75	1.88	1.30
Gly-3	J(H_α,H_N)	4.94	3.67	4.10
Gly-3	J(H_α,C’)	6.07	6.76	6.30

		RMS=0.44	RMS=0.39

Two sets of simulated J-coupling using different Karplus coefficients are shown. Replica exchange molecular dynamics (REMD) simulations were performed using 32 replicas at temperatures between 278 K and 620 K (30-ns of MD for each replica). The trajectory at 298 K was extracted and used for the J-coupling calculation.