| An investigation of crambin and BPTI based on ABEEM/MM model |
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| 引用本文： | Qing Mei Guan Dong Xia Zhao Zhong Zhi Yang. An investigation of crambin and BPTI based on ABEEM/MM model[J]. 中国化学快报, 2007, 18(12): 1554-1556. DOI: 10.1016/j.cclet.2007.07.029 |
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| 作者姓名： | Qing Mei Guan Dong Xia Zhao Zhong Zhi Yang |
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| 作者单位： | Qing Mei Guan Dong Xia Zhao Zhong Zhi Yang Department of Chemistry，Liaoning Normal University，Dalian 116029，China |
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| 摘 要： | Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo) have been performed by ABEEM/MM method. Some structural properties were discussed.The results show fair consistency with those from X-ray experiment,Moreover, ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.
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| 关 键 词： | BPTI 分子动力学 化学反应 化学模型 |
| 收稿时间： | 23 April 2007. |
An investigation of crambin and BPTI based on ABEEM/MM model |
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| Qing Mei Guan, Dong Xia Zhao,Zhong Zhi Yang,. An investigation of crambin and BPTI based on ABEEM/MM model[J]. Chinese Chemical Letters, 2007, 18(12): 1554-1556. DOI: 10.1016/j.cclet.2007.07.029 |
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| Authors: | Qing Mei Guan Dong Xia Zhao Zhong Zhi Yang |
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| Affiliation: | aDepartment of Chemistry, Liaoning Normal University, Dalian 116029, China |
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| Abstract: | Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo) have been performed by ABEEM/MM method. Some structural properties were discussed.The results show fair consistency with those from X-ray experiment,Moreover, ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems. |
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| Keywords: | ABEEM/MM method Crambin BPTI Molecular dynamics simulations |
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