• 作者： 劉宣良、許家銘
• 作者服務機構： Department of Chemical Engineering and Graduate School of Biotechnology, National Taipei University of Technology, Taipei 10643, Taiwan, R.O.C
• 中文摘要： In this study, 200 ps molecular dynamics simulations were conducted to investigate the effects of various alcohols on the structural stability of melittin. The averaged helicity of melittin remained 80% in pure butanol, whereas it was below 60% both in pure water and in pure methanol. Theα-helix propensity of melittin increased with the aliphatic chain length of the alcohol. Charge-charge interaction between Lys21 and Arg24 and polar-nonpolar interaction between Trp19 and Arg22 are probably responsible for the higher structural integrity of the C-terminal α-helix over the N-terminal one. The weaker dielectric constant of longer aliphatic chain length of alcohol possibly reduces the hydrogen bonding between amide protons and surrounding solvent molecules and simultaneously promotes the intramolecular hydrogen bonding in melittin and therefore stabilizes the secondary structure of melittin. The effect of various alcohols on stabilizing melittin is most likely due to their ability to form clusters on the surface of melittin effectively, favoring the formation of intramolecular hydrogen bonds instead of intermolecular hydrogen bonds and promoting the formation of stable α-helices.
• 英文摘要： --
• 中文關鍵字： Molecular dynamics; Alcohol; Melittin; Helicity; a-Helix propensity; Aliphatic; Dielectric constant; Hydrogen bond
• 英文關鍵字： --