| 原子-键电负性均衡方法融合进分子力场(ABEEM/MM)应用于蛋白质分子(Crambin)模拟 |
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| 引用本文： | 张强,杨忠志.原子-键电负性均衡方法融合进分子力场(ABEEM/MM)应用于蛋白质分子(Crambin)模拟[J].高等学校化学学报,2005,26(12):2345-2347. |
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| 作者姓名： | 张强 杨忠志 |
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| 作者单位： | 辽宁师范大学化学系,大连,116029;辽宁师范大学化学系,大连,116029 |
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| 摘 要： | 建立应用于多肽和蛋白质模拟的ABEEM/MM浮动电荷力场.利用该模型和参数,对实际蛋白质分子Crambin(植物种子中的一种小的蛋白质)进行模拟,得到了满意的结果,为其更广泛的应用开辟了道路.
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| 关 键 词： | 原子-键电负性均衡方法 分子力场 Crambin |
| 文章编号： | 0251-0790（2005）12-2345-03 |
| 收稿时间： | 07 5 2005 12:00AM |
| 修稿时间： | 2005-07-05 |
Application of the ABEEM/MM Model to Simulate Molecule of Protein(Crambin) |
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| ZHANG Qiang,YANG Zhong-Zhi.Application of the ABEEM/MM Model to Simulate Molecule of Protein(Crambin)[J].Chemical Research In Chinese Universities,2005,26(12):2345-2347. |
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| Authors: | ZHANG Qiang YANG Zhong-Zhi |
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| Institution: | Department of Chemistry, Liaoning Normal University, Dalian 116029, China |
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| Abstract: | The ABEEM/MM model(atom-bond electronegativity equalization method fused into molecular mechanics) is built for protein.The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential.The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with a satisfactory accuracy but in a low computer cost.We applied it to a reaslistic protein(crambin) to test our model and the parameters.The results of energy minimizations of crambin demonstrate that using our model can obtain more reasonable structural properties than using other force fields listed in this letter comparing with experimental crystal data. |
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| Keywords: | Crambin |
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