Promoting effect of ethanol on dewetting transition in the confined region of melittin tetramer

Promoting effect of ethanol on dewetting transition in the confined region of melittin tetramer 1 2 first-author 1 2 1 corresp Corresponding author. E-mail address: wangchunlei@sinap.ac.cn Corresponding author. E-mail address: wangchunlei@sinap.ac.cn wangchunlei@sinap.ac.cn Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China Graduate School of the Chinese Academy of Sciences, Beijing 100080, China Graduate School of the Chinese Academy of Sciences, Beijing 100080, China To study the influence of ethanol molecules on the melittin tetramer folding, we investigated the dewetting transition of the melittin tetramer immersed in pure water and 8% aqueous ethanol solution (mass fraction) by the molecular dynamics simulations. We found that the marked dewetting transitions occurred inside a nanoscale channel of the melittin tetramer both in pure water and in aqueous ethanol solution. Also, ethanol molecules promoted this dewetting transition. We attributed this promoting effect to ethanol molecules which prefer to locate at the liquid- vapor interface and decrease the liquid-vapor surface energy. The results provide insight into the effect of ethanol on the water dewetting phenomena. Dewetting transition Melittin tetramer Ethanol Molecular dynamics simulation References Levy Y , Onuchic J N . Annu Rev Biophys Biomol Struct , 2006 , 35 : 389 - 415 . Annu Rev Biophys Biomol Struct Hummer G , Garde S , Garcia A E , et al . Chem Phys , 2000 , 258 : 349 - 370 . Chem Phys Oro J R D . J Bio Phys , 2001 , 27 : 73 - 79 . J Bio Phys Beckstein O , Sansom M S P . Proc Natl Acad Sci U S A , 2003 , 100 : 7063 - 7068 . Proc Natl Acad Sci U S A Beckstein O , Biggin P C , Sansom M S P . 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