Gauche effects of glucopyranose by QM/MM-MD simulations

Nizam Uddin, Manik Kumer Ghosh, Tae Hoon Choi, Cheol Ho Choi

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15 Scopus citations

Abstract

Both ab initio cluster calculations and quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations were utilized in the conformational study of glucopyranose. The relative populations of gauche–gauche (GG), gauche–trans (GT), and trans–gauche (TG) by QM/MM-MD closely reproduced the experimental observation where the population of TG is much less than that of the others. Radial distribution functions revealed the less solvated TG as compared to GG and GT. The local structural analysis further showed that a bridging water between O6 and O5 of glucopyranose is missing especially in TG. In short, our newly developed QM/MM-MD method yielded a consistent result with previous studies, in which the gauche effect in glucopyranose comes from the efficient solvation of GG and GT by bridging water. In addition, detailed structural information for the gauche effect has been deduced from our simulations.

Original languageEnglish
Article number122
JournalTheoretical Chemistry Accounts
Volume134
Issue number11
DOIs
StatePublished - 1 Nov 2015

Keywords

  • Gauche effects
  • Glucopyranose
  • QM/MM-MD simulations

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