Capturing non-local through-bond effects in molecular mechanics force fields: II. Using fractional bond orders to fit torsion parameters

Stern CD, Maat J, Dotson DL, Bayly CI, Smith DGA, Mobley DL, and Chodera JD
preprint: [bioRxiv]

We show how the Wiberg Bond Order (WBO) can be used to accurately interpolate torsional profiles for molecular mechanics force fields, which holts the potential for drastically reducing the complexity of these force fields while increasing their ability to generalize and accurately treat complex druglike molecules such as kinase inhibitors.