| 甲酰胺二聚体性质的分子力学模拟研究 |
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| 引用本文： | 管清梅.甲酰胺二聚体性质的分子力学模拟研究[J].阜阳师范学院学报(自然科学版),2013,30(1):21-24,27. |
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| 作者姓名： | 管清梅 |
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| 作者单位： | 阜阳师范学院化学化工学院,安徽阜阳,236037 |
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| 基金项目： | 安徽省高校优秀青年人才基金项目，阜阳师范学院博士科研启动基金 |
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| 摘 要： | 应用ABEEM/MM浮动电荷力场和从头算方法对甲酰氨二聚体的性质进行了研究,甲酰氨二聚体都具有一定的对称性,其中FAD1和FAD4具有C2h对称性而FAD2和FAD3具有Cs对称性。ABEEM/MM力场的模拟结果与较精密从头算法所得的结构都非常相近,因此ABEEM/MM力场能够很好地描述氨基化合物二聚体的结构性质。
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| 关 键 词： | 甲酰胺二聚体 从头算方法 ABEEM/MM浮动电荷力场 |
Study on properties of formamide dimer by molecular mechanical method |
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| GUAN Qing-mei.Study on properties of formamide dimer by molecular mechanical method[J].Journal of Fuyang Teachers College:Natural Science,2013,30(1):21-24,27. |
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| Authors: | GUAN Qing-mei |
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| Institution: | GUAN Qing-mei (School of Chemistry and Chemical Engineering, Fuyang Teachers College, Fuyang Anhui 236037, China) |
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| Abstract: | The properties of formamide dimer are studied by ABEEM/MM fluctuating charge force field and ab initio methods. Every formamide dimer has a certain symmetry. While FAD1 and FAD4 are in C21, symmetry, FAD2 and FAD3 are in Cs symmetry. The simulation results of ABEEM / MM force field are similar to the structures obtained by the more sophisticated ab initio, which shows that the structural properties of amide-amide dimer can be well described by ABEEM / MM force field. |
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| Keywords: | formamide dimer ab initio ABEEM/MM fluctuating charge force field |
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