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本文采用黄金分割法优化初始构象,运行ECEPP/2程序计算得到人参十四肽最低构象能为467.582KJ/mol;根据计算的原子坐标绘制的分子结构图表明最低构象能下的人参十四肽构象由β—折叠肽段及α—螺旋肽段构成.
In this paper, the golden section method was used to optimize the initial conformation. The minimum conformational energy of the ginseng decapeptide was 467.582KJ / mol calculated by running the ECEPP / 2 program. The molecular structure map drawn from the calculated atomic coordinates showed that the conformation energy of the ginseng decapeptide It consists of β-sheet peptide and α-helix peptide.