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

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.
Authors:
; ;  [1]
  1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Z├╝rich (Switzerland)
Publication Date:
OSTI Identifier:
22416212
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIELECTRIC MATERIALS; LIQUIDS; MATHEMATICAL MODELS; MIXTURES; POLARIZABILITY; PROTEIN DENATURATION; THERMODYNAMIC PROPERTIES; UREA; WATER