(Fig.2d,e), compared with the MM force field, AI2BMD aligned much more closely with DFT results. For the first five proteins directly calculated by DFT, AI2BMD had an average MAE of 1.974 kcal mol−1 Å−1compared to MM’s 8.094 kcal mol−1 Å−1(Fig....
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energies using MP2/6-31G (d,p) geometries, the standard heats of formation are proposed as follows ([Delta]H0f,298, in kJ mol-1): H3C---NH=NH+, 903 ± 12; H3C---N=NH+2 904 ± 12; H2C=NH---NH+2, 860 ± 12; H2C=N---NH+3, 874 ± 12; HN=NH+2, 974 ± 8.....
974 103,612 32,098,627 5,617,075 13,318 963 26,153 48,120 9,500,215 13,042 4,536 31.12.2012 Taka 5,616,079,788 3,260,994,166 8,877,073,955 5,621,794,561 1,851,770,306 7,473,564,867 149,880 35,845 24,885 11,277 534 34,764 6,892 - 20,005,912 1,850 20,185...
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