modify your search
Results for DC.creator="K." AND DC.creator="A." AND DC.creator="Sharp" in section 22.4.2 of volume F |
Numerical methods
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
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
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
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
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 & Åqvist, 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
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 & Åqvist, 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 ...
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
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
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
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
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 & Åqvist, 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
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 & Åqvist, 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 ...
powered by |