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

preprint
revised on 16.02.2018 and posted on 16.02.2018 by Anthony Nash, Nora H de Leeuw, Helen L Birch

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.

History

Email Address of Submitting Author

anthony.nash@dpag.ox.ac.uk

Email Address(es) for Other Author(s)

h.birch@ucl.ac.uk deLeeuwN@cardiff.ac.uk

Institution

University of Oxford, Department of Physiology, Anatomy, and Genetics

Country

United Kingdom

ORCID For Submitting Author

https://orcid.org/0000-0001-8212-0302

Declaration of Conflict of Interest

no conflict of interest

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