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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
