Electrostatics on particles: Phenomenological and orientational density functional theory approach

Tap HaDuong, Sébastien Phan, Massimo Marchi, Daniel Borgis
2002 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 the
more » ... P solvent model : 1 Each water molecule is considered as a coarsegrained LennardJones particle of molecular size that embed a polarizable electric dipole. 2 From the classical macroscopic laws of dielectric materials (1), each dipole can be expressed as a function of the vacuum electric field created by the solute partial charges with a phenomenological saturation via a Langevin function L(x).
doi:10.1063/1.1481858 fatcat:va3dcm3ehvgavcp4ivhyfkcbk4