GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2

The Journal of Chemical Physics
Zhixiong LinWilfred F van Gunsteren

Abstract

Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

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Citations

May 23, 2015·Journal of Molecular Graphics & Modelling·Monika Laner, Philippe H Hünenberger
Apr 6, 2016·Journal of Chemical Theory and Computation·Elizabeth Anne PloetzPaul E Smith
Aug 14, 2020·The Journal of Physical Chemistry. B·Kyeong-Jun JeongArun Yethiraj

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