Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of ab initio quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short in vacuo molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations.