Simultaneous Identification of Multiple Binding Sites in Proteins: A Statistical Mechanics Approach
Simultaneous Identification of Multiple Binding Sites in Proteins: A Statistical Mechanics Approach
We present an extension of the Poisson-Boltzmann model in which the solute of interest is immersed in an assembly of self-orienting Langevin water dipoles, anions, cations, and hydrophobic molecules, all of variable densities. Interactions between charges are controlled by electrostatics, while hydrophobic interactions are modeled with a Yukawa potential. We …