A simple polarizable model of water based on classical Drude oscillators

By Guillaume Lamoureux, Alexander D. MacKerell, Benoît Roux. 2003

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Citations in the corpus

Imaging alpha-hemolysin with molecular dynamics: ionic conductance, osmotic permeability, and the electrostatic potential map. (2005, background): “…of the imperfections of the force field, and is not due to an absolute accuracy of the latter, as the TIP3P model of water deployed in our simulations with the CHARMM27 force field does not reproduce quantitatively transport properties of bulk water (Lamoureux et al., 2003; Yeh and Hummer, 2004).”
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies (2018, methodology): “This is the case for the polarisable SWM4 model ([107,350]), for which Lamoureux and co-workers took into consideration self-diffusion coefficient as a target property, but the value used was not corrected for finite size effects, resulting in a model that in reality significantly overestimates self”
Polarizable Water Model for the Coarse-Grained MARTINI Force Field (2010, methodology): “Several approaches to develop polarizable AA force fields, such as the inducible point dipole model [14], the model with Drude oscillators [15,16], the fluctuating charge model [17] and the multipole expansion model [18] exist.”
GAMESS as a free quantum-mechanical platform for drug research. (2012, background): “Two main drawbacks of the traditional force fields, the neglect of the polarization and charge transfer (CT), have been the subject of developing a new generation of force fields [5-10].”
Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems (2006, methodology): “This now appears to be a well-accepted empirical necessity in terms of parameterization of the current generation of polarizable force fields for condensed phase simulations [7,8,14], and represents a somewhat frustrating scenario from the perspective of the force field developer.”