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. Author manuscript; available in PMC: 2019 Dec 15.
Published in final edited form as: J Comput Chem. 2018 Dec 15;39(32):2624–2646. doi: 10.1002/jcc.25709

Table 5.

Molecular volumes (Vm, Å3). Results are the average of ten independent simulations.

Base Experiment Temp (K) Drude-2013* % Diff Drude-2017 % Diff
Ura 115.8[70] 298 114.4 −1.4 116.7 0.8
Me-Ura 134.1[69] 15 136.3 1.7 135.4 1.0
Avg. Diff. 0.40 0.2% 1.10 0.9%
AUE 1.80 1.10
RMSD 1.84 1.12
*

Some values obtained using the Drude-2013 differ from those reported by Baker et al.[66] due to refinement, especially of internal terms, during the course of the development of the Drude-2013 DNA force field.[39,40]