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- Title
Gauche effects of glucopyranose by QM/MM-MD simulations.
- Authors
Uddin, Nizam; Ghosh, Manik Kumer; Choi, Tae Hoon; Choi, Cheol Ho
- 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.
- Subjects
GLUCOPYRANOSE; AB-initio calculations; RADIAL distribution function; MOLECULAR dynamics; QUANTUM mechanics
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, Vol 134, Issue 11, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-015-1722-7