Applying the developed parameters,the heme prosthetic group was simulated by the ABEEM/MM method.The results show that these simulations can reproduce better X-ray structures than CHARMM method.The distorted ruffing conformational energies obtained from the ABEEM/MM method agree well with those by B3LYP/6-31G method.The linear correlation coefficient R is over 0.98.The investigations show that the twist-angles have important effects on the ruffing conformational energies.The accurate charge for Cytochrome c...
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