Electrostatic potential point charge

Electrostatic potential-derived charges assign point charges to fit the computed electrostatic potential at a number of points on or near the van der Waals surface. This sort of analysis is commonly used to create input charges for molecular mechanics calculation. 

Tab. 1.3 Comparison between different sets of atomic point charges for a zwitterionic Gly-Ala dipeptide in aqueous solution. D-RESP electrostatic potential derived charges [12] fitted to all 36 configurations. Hirshfeld average value of the Hirshfeld charges [89c] along the full trajectory, Amber AMBER 1995 force field [86], Gromos GROMOS96 force field [85], The charges of equivalent atoms are imposed to be equal.

Jaguar s solvation module uses a self-consistent reaction field (SCRF) model, which couples an accurate ab initio description of the charge distribution to a well-defined and realistic representation of the molecular cavity. The SCRF calculation is done by first calculating the gas phase wavefunction of the solute molecule, from which the electrostatic potential fitted charges are passed to an efficient finite element solver, which determines the reaction field by numerical solution of the Poisson-Boltzmann equations and represents the solvent as a layer of charges at the solute s molecular surface, which serves as the dielectric continuum boundary. The solvent point charges are incorporated in a subsequent wavefunction evaluation and the process is repeated until self-consistency is obtained. The cost is roughly twice that of a gas phase calculation. 

Heyes, D.M. Electrostatic potentials arid fields in infinite point charge lattices. J. Chem. Phys. 74 (1981) 1924-1929. 

Another way of calculating the electrostatic component of solvation uses the Poisson-Boltzmann equations [22, 23]. This formalism, which is also frequently applied to biological macromolecules, treats the solvent as a high-dielectric continuum, whereas the solute is considered as an array of point charges in a constant, low-dielectric medium. Changes of the potential within a medium with the dielectric constant e can be related to the charge density p according to the Poisson equation (Eq. (41)). 

The electrostatic potential at a point r, 0(r), is defined as the work done to bring unit positive charge from infinity to the point. The electrostatic interaction energy between a point charge q located at r and the molecule equals The electrostatic potential has contributions from both the nuclei and from the electrons, unlike the electron density, which only reflects the electronic distribution. The electrostatic potential due to the M nuclei is ... 

The electrostatic potential at a point is the force acting on a unit positive charge placed at that point. The nuclei give rise to a positive (i.e. repulsive) force, whereas the electrons give rise to a negative potential. The electrostatic potential is an observable quantity that can be determined from a wavefunction using Equations (2.222) and (2.223) ... 

Price S L, R J Harrison and M F Guest 1989. An Ab Initio Distributed Multipole Study of the Electrostatic Potential Around an Undecapeptide Cyclosporin Derivative and a Comparison with Point Charge Electrostatic Models. Journal of Computational Chemistry 10 552-567. 

A cubic lattice is superimposed onto the solute(s) and the surrounding solvent. Values of the electrostatic potential, charge density, dielectric constant and ionic strength are assigned to each grid point. The atomic charges do not usually coincide with a grid point and so the... 

Thus electrostatic potential maps can give an exag gerated picture of the charge distribution when the entire palette is used In most cases that won t mat ter to us inasmuch as we are mostly concerned with the distribution within a single molecule In those few cases where we want to compare trends in a se ries of molecules we II use a common scale and will point that out... 

Electrostatic attraction (Section 1 2) Force of attraction be tween oppositely charged particles Electrostatic potential (Section 1 10) The energy of interac tion between a point positive charge and the charge field of a molecule... 

The classical electrostatic potential for q point charges is the potential energy at a position R (equation 18). 

Electron distribution governs the electrostatic potential of molecules. The electrostatic potential describes the interaction of energy of the molecular system with a positive point charge. Electrostatic potential is useful for finding sites of reaction in a molecule positively charged species tend to attack where the electrostatic potential is strongly negative (electrophilic attack). 

The point r is the position of a positive probe charge. is the nuclear charge on atom Alocated at position R. The function p(r ) is the electronic density. In the above equation, the first term represents the contribution of the nuclei to the electrostatic potential and the second term is the electronic contribution. Substituting the electron density expression ... 

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