Studies on the Heme Prosthetic Group’s Geometry by ABEEM/MM Method

Chem. J. Chinese Universities

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Studies on the Heme Prosthetic Group’s Geometry by ABEEM/MM Method

CUI Bao-Qiu^1,2, GUAN Qing-Mei¹, GONG Li-Dong¹, ZHAO Dong-Xia¹, YANG Zhong-Zhi¹*

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

Received:2007-02-09 Revised:1900-01-01 Online:2008-03-10 Published:2008-03-10
Contact: YANG Zhong-Zhi

Abstract

Abstract: 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 c₅₅₂ from ABEEM/MM method can be used to investigate better the polarization effects than those from CHARMM method.

Key words: ABEEM/MM method, Heme, Geometry, Conformational energy, Charge distribution

CLC Number:

O641

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CUI Bao-Qiu^1,2, GUAN Qing-Mei¹, GONG Li-Dong¹, ZHAO Dong-Xia¹, YANG Zhong-Zhi¹*. Studies on the Heme Prosthetic Group’s Geometry by ABEEM/MM Method[J]. Chem. J. Chinese Universities, doi: .

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Studies on the Heme Prosthetic Group’s Geometry by ABEEM/MM Method

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