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Electrostatics on particles: Phenomenological and orientational density functional theory approach
Journal of Chemical Physics
We present here an alternative solvent model for biomolecules simulations that combine advantages of both explicit models (molecular aspect of water for structural informations) and implicit approaches (efficient and rapid calculation of solvation free energies). This model, named Polarizable PseudoParticles (PPP), allow stable molecular dynamics simulations in the nanosecond range and yields free energies in good correlations with PoissonBoltzmann (PB) calculations. Principal features of thedoi:10.1063/1.1481858 fatcat:va3dcm3ehvgavcp4ivhyfkcbk4