Abstract
Mixed-mode Monte Carlo/stochastic dynamics (MC/SD) simulations, as implemented in macromodel, provide an effective and affordable way of modeling mono- and disaccharides, fully accounting for extra-annular bond flexibility. The simulation parameters were refined using methyl mannoside 1 as a model. Calculations on Man-(α-1,3)-Man-OMe 2 and 3, performed with the AMBER ∗ force field and the GB/SA solvation model, allowed comparison with experimental data, and gave ensemble average interproton distances which were compatible with the reported relative NOE values.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.