Abstract
Molecular simulations can measure strain in bond lengths, angles, torsion, and non-bonded interactions. High strain energy indicates a reactive and unstable molecule. Method 4-turn amylose and saturated FA models (C8-C22) were built using MOE2020.09 software. Molecular dynamics were simulated in water, with complexes containing 1 or 2 FAs per amylose helix. Results Conclusion The lower the energy, the more stable the molecule. • Double FA complexes are less stable than single FA complexes. • Trend: The stability increases from C8 and decreases from C14. • C10 single FA complexes have the lowest energy so are most likely to be stable, meaning they are a feasible candidate for practical use.