| Molecular Dynamics Simulation of the Binding Interaction between Hormone Glucagon Protein and Self-Assembled Monolayer Molecules |
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| 引用本文： | 王焰增 陈正隆 石玉清 甘恒全 陈昶宏 胡举军 苏致远. Molecular Dynamics Simulation of the Binding Interaction between Hormone Glucagon Protein and Self-Assembled Monolayer Molecules[J]. 中国化学, 2007, 25(8): 1090-1093. DOI: 10.1002/cjoc.200790203 |
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| 作者姓名： | 王焰增 陈正隆 石玉清 甘恒全 陈昶宏 胡举军 苏致远 |
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| 作者单位： | [1]National Center for High-Performance Computing, Tainan742, Taiwan, China [2]Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 804, Taiwan, China [3]Department of lnformation Management, SHU-TE University, Kaohsiung 804, Taiwan, China [4]Department oflnformation Management Chia Nan University of Pharmacy ＆ Science, Tainan 717, Taiwan, China |
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| 基金项目： | Project supported by the National Center for High-performance Computing and the National Sun Yat-Sen University, Taiwan, China. |
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| 摘 要： | Restrained molecular dynamics simulations were performed to study the binding affinity of the peptide with alkanethiols of different tail-groups, S（CH2）7CH3, S（CH2）7OH and S（CH2）7COOH, which self-assembled on Au（111） surface in the presence of water molecules. The curves of binding affinity were calculated by fixing the center of mass of the peptide at various distances from the assembling surface. Simulation results show that the binding affin- ity is in the order as COOH-SAMs〉OH-SAMs〉CH3-SAMs, while 100% COOH-SAMs〉5% COOH-SAMS in concentration. The effects on binding affinity by different tail-groups were also studied. Results show that the binding affinity between COOH-SAMs and the peptide is bigger than those of the others and increasing the acidity of COOH-SAMs will result in stronger attractive power.
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| 关 键 词： | 链烷硫赶 粘接亲和力 分子动态模拟 自组装单层 |
| 修稿时间： | 2006-10-082007-04-13 |
Molecular Dynamics Simulation of the Binding Interaction between Hormone Glucagon Protein and Self-Assembled Monolayer Molecules |
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| WANG Yeng-Tseng, CHENG Cheng-Lung, SHIH Yu-Ching,KAN Heng-Chuan,CHEN Chang-Hung,HU Jeu-Jiun,SU Zhi-Yuan. Molecular Dynamics Simulation of the Binding Interaction between Hormone Glucagon Protein and Self-Assembled Monolayer Molecules[J]. Chinese Journal of Chemistry, 2007, 25(8): 1090-1093. DOI: 10.1002/cjoc.200790203 |
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| Authors: | WANG Yeng-Tseng CHENG Cheng-Lung SHIH Yu-Ching KAN Heng-Chuan CHEN Chang-Hung HU Jeu-Jiun SU Zhi-Yuan |
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| Affiliation: | [1]National Center for High-Performance Computing, Tainan742, Taiwan, China; [2]Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 804, Taiwan, China; [3]Department of lnformation Management, SHU-TE University, Kaohsiung 804, Taiwan, China; [4]Department oflnformation Management Chia Nan University of Pharmacy & Science, Tainan 717, Taiwan, China |
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| Abstract: | Restrained molecular dynamics simulations were performed to study the binding affinity of the peptide with alkanethiols of different tail‐groups, S(CH2)7CH3, S(CH2)7OH and S(CH2)7COOH, which self‐assembled on Au(111) surface in the presence of water molecules. The curves of binding affinity were calculated by fixing the center of mass of the peptide at various distances from the assembling surface. Simulation results show that the binding affinity is in the order as COOH‐SAMs>OH‐SAMs>CH3‐SAMs, while 100% COOH‐SAMs>5% COOH‐SAMs in concentration. The effects on binding affinity by different tail‐groups were also studied. Results show that the binding affinity between COOH‐SAMs and the peptide is bigger than those of the others and increasing the acidity of COOH‐SAMs will result in stronger attractive power. |
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| Keywords: | alkanethiol binding affinity molecular dynamics simulations self-assembled monolayer |
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