Table 5.

Initial and final energy-term weights resulting from the optimization of the UNRES force field using 1GAB as a training protein

weighta	initial	interim1b	interim2c	finald
wSC	1.00000	1.16967	1.11988	1.35279
wSCp	1.35000	1.77855	1.52281	1.59304
$w_{pp}^{el}$	0.03400	0.95196	0.74945	0.71534
$w_{pp}^{\mathit{VDW}}$	0.03400	0.11371	0.11371	0.11371
wb	2.08000	0.82946	1.10857	1.13873
Wrot	0.08000	0.14137	0.16147	0.16258
Wtor	1.50000	2.66458	1.95687	1.98599
Wtord	1.45000	0.71317	1.62540	1.57069
$w_{\mathit{corr}}^{(3)}$	0.03400	0.55695	0.24313	0.16036
$w_{\mathit{corr}}^{(4)}$	1.00000	0.12045	0.34502	0.42887
$w_{\mathit{turn}}^{(3)}$	1.20000	1.21545	1.74649	1.68722
$w_{\mathit{turn}}^{(4)}$	0.70000	0.48073	0.61716	0.66230

^aThe initial weights were obtained by scaling the weights of the 4P force field³² by 0.5, except w_SC which was set at 1.0. The correlation terms of order higher than 4 were set at zero as in the 4P force field.³²

^bOptimized assuming the UNRES energy function to be independent of temperature (eq 1); parameters of U_SCiSCj assigned values determined from PDB statistics.¹⁹

^cOptimized assuming the UNRES energy function dependent on temperature (eq 5); parameters of U_SCiSCj assigned values determined from PDB statistics.¹⁹

^dFinal values obtained assuming the UNRES energy function to be dependent on temperature and with the well-depths of the U_SCiSCj potential included in optimization.