Get access

Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations

Authors

  • Jun Koseki,

    1. Physical Chemistry for Drug Design, Kitasato University School of Pharmacy, Tokyo 108-8641, Japan
    2. Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Kanagawa 236-0027, Japan
    Search for more papers by this author
  • Yukiumi Kita,

    1. Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Kanagawa 236-0027, Japan
    Search for more papers by this author
  • Shuichi Hiraoka,

    1. Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Tokyo 153-8902, Japan
    Search for more papers by this author
  • Umpei Nagashima,

    1. Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, Ibaraki 305-8568, Japan
    Search for more papers by this author
  • Masanori Tachikawa

    Corresponding author
    1. Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Kanagawa 236-0027, Japan
    • Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Kanagawa 236-0027, Japan
    Search for more papers by this author

Abstract

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 16 consisting of methylated gear-shaped molecules (1) is a nearly cubic structure, whereas the distorted structure is found for the capsule 26 consisting of ones lacking three methyl groups, (2) so as to maximize the contact surface. Disassembly temperature for the demethylated capsule 26, ∼210 K, is much lower than that for the methylated one 16, ∼340 K, which is consistent with the corresponding experimental result that 16 is stable, whereas 2 exists as a monomer in aqueous methanol. © 2012 Wiley Periodicals, Inc.

Get access to the full text of this article

Ancillary