[Published online Journal of Computer Chemistry, Japan Vol.16, 165-166, by J-STAGE]
<Title:> 天然ゴムの生合成過程解析
<Author(s):> 慶野 達也, 内田 希, 河原 成元, 秋山 和輝
<Corresponding author E-Mill:> tatsuya_keino(at)mst.nagaokaut.ac.jp
<Abstract:> Natural rubber is an excellent material in elasticity and abrasion resistance. However, the detailed structure of natural rubber is still unclear. We aimed to conduct conformational search and structural analysis using computational chemistry and to elucidate the biosynthetic process of natural rubber. From the calculation results, it was found that the structure is likely to have a rounded structure due to the intramolecular and intermolecular interaction that the terminal phosphate group gives to the polyisoprene moiety as a polar group, and both ends are fixed on the particle surface and become stable.
<Keywords:> Natural rubber, Molecular mechanics, CONFLEX, Molecuar dynamics, LAMMPS, Phosphate group
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0059/_article/-char/ja/
