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Temperature dependence of self‐assembled molecular capsules consisting of gear‐shaped amphiphile molecules with molecular dynamics simulations
Author(s) -
Koseki Jun,
Kita Yukiumi,
Hiraoka Shuichi,
Nagashima Umpei,
Tachikawa Masanori
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24108
Subject(s) - solvophobic , molecular dynamics , chemistry , van der waals force , molecule , amphiphile , chemical physics , monomer , force field (fiction) , aqueous solution , computational chemistry , copolymer , organic chemistry , physics , polymer , quantum mechanics
Molecular dynamics simulations of hexameric molecular capsules constructed from gear‐shaped amphiphile molecules with the aid of solvophobic effect and van der Waals force were performed with general AMBER force field to elucidate the thermodynamical properties of the capsules. The optimized structure of the capsule 1 6 consisting of methylated gear‐shaped molecules (1) is a nearly cubic structure, whereas the distorted structure is found for the capsule 2 6 consisting of ones lacking three methyl groups, (2) so as to maximize the contact surface. Disassembly temperature for the demethylated capsule 2 6 , ∼210 K, is much lower than that for the methylated one 1 6 , ∼340 K, which is consistent with the corresponding experimental result that 1 6 is stable, whereas 2 exists as a monomer in aqueous methanol. © 2012 Wiley Periodicals, Inc.