Molecular mechanics and molecular dynamics calculations of the β-cyclodextrin inclusion complexes with m-, and p-nitrophenyl alkanoates

E. Cervelló, F. Mazzucchi, C. Jaime

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21 Citations (Scopus)

Abstract

The inclusion complexes of a series of m- and p-nitrophenyl alkanoates have been studied using molecular mechanics and molecular dynamics computations. Inclusion complexes are likely to exist for the m-series while external complexation seems to be important in the p-series. Solvation effects depend on the force field used. While AMBER(*) stabilizes more the separated molecules, MM3(*) favors the inclusion complex; computed dissociation constants change accordingly. (C) 2000 Elsevier Science B.V.
Original languageEnglish
Pages (from-to)155-163
JournalJournal of Molecular Structure: THEOCHEM
Volume530
Issue number1-2
DOIs
Publication statusPublished - 18 Sep 2000

Keywords

  • Cyclodextrins
  • Inclusion complexes
  • Molecular dynamics
  • Molecular mechanics

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