In this talk I will describe a new way to calculate the electrostatic properties of macromolecules that goes beyond the classical Poisson-Boltzmann treatment.The solvent region is no longer modeled as a homogeneous dielectric mediabut rather as an assembly of self-orienting interacting dipoles of variable density.The method effectively unifies both the Poisson-centric view and the Langevin Dipole model.The model results in a variable dielectric constant in the solvent region and alsoin a variable solvent density that depends on the nature of the closest exposed solute atoms.The model was calibrated using ion solvation data with onlytwo adjustable parameters, namely the size and dipolar moment of the solvent.Hydrophobicity scales derived from the solvent density profiles agree very well with independantly derived hydrophobicity scales, both at the atomic and residue level.I will discuss the limits of this new model, as well as the solutionswe are developing to extend its field of applications.

Biomolecular solvation: Beyond Poisson-Boltzmann

246th National Meeting (2013)

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