Molecular dynamics simulations of free energy and conformational transition rates of calix[4]arene in chloroform

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Abstract

In a previous article we introduced a reaction coordinate based on the unstable normal mode at the saddle point of the potential energy surface. We here calculate the free-energy distribution along this coordinate for the isomerization of calix[4]arene in vacuo and in chloroform using umbrella sampling, with one umbrella covering the entire range of the reaction coordinate. An excellent first guess at this umbrella is obtained by performing a normal-mode analysis at various points along the reaction path. The isomerization rate constant of this reaction is determined using the reactive flux method and is found to be in good agreement with experimental data. The rate was found to be independent of the location of the transition state, as it should be.
Original languageUndefined
Pages (from-to)4968-4978
Number of pages11
JournalJournal of chemical physics
Volume107
Issue number13
DOIs
Publication statusPublished - 1997

Keywords

  • METIS-106305
  • IR-59944

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