Poisson-Boltzmann model

Prediction of pKaS of Titratable Residues in Proteins Using a Poisson-Boltzmann Model of the Solute-Solvent System... 

Anderson, C. F., and Record, M. T. Jr. (1980). The relationship between the Poisson-Boltzmann model and the condensation hypothesis An analysis based on the low salt form of the Donnan coefficient. Biophys. Chem. 11, 353—360. 

Antosiewicz J, Blachut-Okrasinska E, Grycuk T, Lesyng BA (2000) Correlation Between Protonation Equilibria in Biomolecular Systems and their Shapes Studies Using a Poisson-Boltzmann Model, Math. Sciences Applications, GAKUTO International Series, 14, pp 11-17... 

Wagoner J, Baker N (2004) Solvation forces on biomolecular structures a comparison of explicit solvent and Poisson-Boltzmann models, J Comput Chem, 25 1623-1629... 

The Poisson-Boltzmann model is the. other major model for protein electrostatics, which has been widely used, especially because of its ability to treat salt effects. In applications, where the protein is not highly charged the Boltzmann term in Eqn. (15) can be linearized since e< >/kT < 1, giving... 

Sharp, K. A. (1995). Polyelectrolyte electrostatics Salt dependence, entropic and enthalpic contributions to free energy in the nonlinear Poisson-Boltzmann model. Biopolymers. 36 227-243. 

Poisson-Boltzmann model The PB approximation is one of the more elaborate continuum solvation models that take into account not only the charge density of the solute but also the mobile charge density within the surrounding continuum. Continuum models of solvation are in general capable of calculating absolute free energies of solvation. 

Sharp KA (1998) Calculation of electron transfer reorganization energies using the finite difference Poisson-Boltzmann model. Biophys J 73 1241-1250... 

Incorporating Polar Solvation with a Poisson—Boltzmann Model... 

Improving Poisson-Boltzmann Model Charge Distributions with Quantum Mechanics... 

The narrower the channels, the lower the mobility, and, in the case of the simple Poisson-Boltzmann model, the higher the activation energy. The more realistic MD simulations showed only a minor increase in activation... 

The applicability of continuum theories, such as the Poisson-Boltzmann model, in nanoscale is the most concerned issue in this field yet. Numerous conflicting results were reported in literature. We have done careful MD simulations of EOF and compared the ion distributions with the PB predictions rigorously to clarify the applicability of the continuum theory. To compare the descriptions from two different scales, above all, the observers have to be stand on the same base to avoid definition gaps. First, when presenting the MD results, the bin size should not be smaller than the solvent molecular diameter in comparison with the continuum theory otherwise, the MD results are not the macroscopic properties at the same level of the continuum. A second gap which departs the MD results from the PB predictions is the effect of the Stem layer. As well known, the PB equation describes only the ion distribution in diffusion (outer) layer of the electric double layer (EDL) [1]. In the continuum theory, the compact (iimer) layer of EDL is too thin (molecular scale) to be considered, and therefore, the PB equation almost governs the ion distribution in the whole domain. However, in nanofluidics the iimer layer which is also termed as Stem layer is comparable to the channel in size. The PB equation is not able to govern the ion behavior in the Stem layer in theory. Therefore, if one compares the MD... 

The Poisson-Boltzmann Model for the Distribution of Mobile Salt Ions Around Charged Objects... 

The Poisson-Boltzmann model is used to compute the electrostatic potential (p if you know the charge on a surface and the concentration of salt in the solution. In Example 23.2, we compute ip x) in the direction normal to a charged plane in a salt solution. 

Dahnert K, Huster D (1999) Comparison of the Poisson Boltzmann model and the Donnan equilibrium of a polyelectrolyte in salt solution. J Colloid Interf Sci 215 131 139 Dahnert K, Huster D (2000) Thermodynamics of the laminar Donnan system. J Colloid Interf Sci 228 226 237... 

C. F. Anderson and M. T. Record, Jr., Biophys. Chem., 11, 353 (1980). The Relationshijp between the Poisson-Boltzmann Model and the Condensation Hypothesis An Analysis Based on the Low Salt Form of the Donnan Coefficient. 

K. A. Sharp, Biophys.., 73,1241 (1998). Calculation of Electron Transfer Reorganization Energies Using the Finite Difference Poisson-Boltzmann Model. 

V. K. Misra and D. E. Draper,/. Molec. Biol., 299, 813 (2000). Mg + Binding to tRNA Revisited The Nonlinear Poisson-Boltzmann Model. 

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