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 Results for DC.creator="K." AND DC.creator="A." AND DC.creator="Sharp" in section 22.4.2 of volume F
Numerical methods
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2.5, p. 732 [ doi:10.1107/97809553602060000888 ]
Numerical methods 22.4.2.5. Numerical methods A variety of numerical methods exist for calculating electrostatic potentials of ... solution of the Poisson-Boltzmann equation requires the solution of a three-dimensional partial differential equation, which can be nonlinear. Many ... for treating the nonlinear PB equation include under-relaxation (Jayaram, Sharp & Honig, 1989) and powerful inexact Newton methods (Holst et ...

Calculation of energies and forces
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2.4, p. 732 [ doi:10.1107/97809553602060000888 ]
... usually requires evaluation of the electrostatic energy or force. For a linear system (where the dielectric and ionic responses are linear ... total electrostatic energy in this case is (Reiner & Radke, 1990; Sharp & Honig, 1990; Zhou, 1994) where the integration is now over ... all space. The general expression for the electrostatic force on a charge q is given by the gradient of the ...

The concepts of screening, reaction potentials, solvation, dielectric, polarity and polarizability
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2.3, pp. 731-732 [ doi:10.1107/97809553602060000888 ]
... screening, reaction potentials, solvation, dielectric, polarity and polarizability Application of a classical electrostatic view to macromolecular electrostatics involves a number of useful concepts that describe the physical behaviour. It should first be recognized that the potential at a particular charged atom i includes three physically distinct contributions. ...

Dependence of the potential on the charge distribution
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2.2, p. 731 [ doi:10.1107/97809553602060000888 ]
... of the potential on the charge distribution The potential at a point in space, r, arising from some charge density distribution ... equation (22.4.2.2), the potential may be expressed in terms of a partial differential equation, the Poisson-Boltzmann (PB) equation: which relates ... dielectric distributions, , and , respectively. Contributions to the polarizability from electrons, a molecule's permanent dipoles and solvent dipoles are incorporated ...

The response of the system to electrostatic fields
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2.1, pp. 730-731 [ doi:10.1107/97809553602060000888 ]
... the dielectric response of the protein, and sometimes explicitly as a conformational change of the molecule. Electronic polarizability can be represented ... either by point inducible dipoles (Warshel & qvist, 1991) or by a dielectric constant. The latter approach relates the electrostatic polarization, P ... the overall response. This response too may be treated using a dielectric constant, i.e. using equation (22.4.2.1) with a larger ...

Theory
Sharp, K. A.  International Tables for Crystallography (2012). Vol. F, Section 22.4.2, pp. 730-732 [ doi:10.1107/97809553602060000888 ]
... the dielectric response of the protein, and sometimes explicitly as a conformational change of the molecule. Electronic polarizability can be represented ... either by point inducible dipoles (Warshel & qvist, 1991) or by a dielectric constant. The latter approach relates the electrostatic polarization, P ... the overall response. This response too may be treated using a dielectric constant, i.e. using equation (22.4.2.1) with a larger ...

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