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

16 February 2018, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


Advanced Glycation Endproducts
Molecular Dynamics simulation studies
force field parameters


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