Water, ions, hydrophilic and hydrophobic moieties are the building blocks of materials and biomolecules. Modeling of the hydrogen-bonded structure of water is a particular challenge for coarse-grained simulations, but necessary not only to reproduce the anomalous thermodynamics, structure and dynamics of liquid water, but also its properties as solvent of ions and hydrophobic molecules. In this talk I will present a strategy for the development of accurate and efficient coarse-grained models based on short-range anisotropic interactions, and its application for the development of accurate and efficient coarse-grained models of water,1 solvated ions and DNA, 2,3 methane4 and hydrophobic nanoparticles and cavities.5,6 These models are 100 to 1000 times computationally more efficient than atomistic models. I will discuss the level of agreement of the coarse-grained simulations with experimental or atomistic results, and highlight some of their applications.References1.    Molinero, V. & Moore, E. B. Water modeled as an intermediate element between carbon and silicon. J Phys Chem B 113  , 4008�4016 (2009).2.    Demille, R. C. & Molinero, V. Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials. J Chem Phys 131  , 034107(2009).3.    Demille, R., Cheatham, T., III & Molinero, V. A coarse-grained model of DNA with explicit solvation by water and ions. J Phys Chem B 115  , 132�142 (2011).4.    Jacobson, L. C. & Molinero, V. A Methane- Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates. J Phys Chem B 114  , 7302�7311 (2010).5.    Xu, L. & Molinero, V. Liquid-vapor oscillations of water nanoconfined between hydrophobic disks: Thermodynamics and kinetics. J Phys Chem B 114  , 7320�7328 (2010).6.    Baron, R. & Molinero, V. Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations. J. Chem. Theo. and Comp.  under review (2012).

Ions without charges, hydrogen-bonds without hydrogens: Building coarse-grained models with short-range, anisotropic interactions

244th National Meeting (2012)

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