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Citation: YANG Zhong-Zhi, CUI Bao-Qiu. Dynamic Simulations of the Hydrogen-bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method[J]. Acta Physico-Chimica Sinica, ;2007, 23(09): 1332-1336. doi: 10.1016/S1872-1508(07)60068-0 shu

Dynamic Simulations of the Hydrogen-bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method

1.
College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; Department of Chemistry, Jinzhou Teacher College, Jinzhou 121000, Liaoning Province, P. R. China

Received Date: 24 April 2007
Available Online: 27 July 2007

The structures of spermwhale myoglobin (Mb) and mutants were investigated in terms of the ABEEM/MM method. The molecular dynamic simulations showed that the bifurcated hydrogen-bondings in the proximal side of the heme in Mb were not stable. These simulations indicated that hydrogen-bondings could not determine the overall orientation of imidazole, which could be related to the histidine residue. The amide acids and the bulk of the imidazole can have effects on the flexibility of proximal ligands.
- ABEEM/MMmethod; Dynamic simulation; Heme; Ligated imidazole; Hydrogen-bonding
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