Electrostatic potentials , and molecular

Tel. 800-424-9737, fax 415-491-8311 (U.S.A.), tel. 41-38-337633 (U.K.) Model building, display, charge density, electrostatic potential, and molecular orbital plots. Stick, sphere, and dot surface display. 2D to 3D conversion. Protein and DNA fragment libraries. MM+, BIO+ (implementations of MM2 and CHARMM, respectively), OPLS, and AMBER molecular mechanics and dynamics. Solvent box. Semiempirical calculations by Extended Hiickel, CNDO, INDO, MINDO/3, MNDO, AMI, and PM3. Originated at Hypercube, Inc. (Dr. N. Ostlund et al.), of Ontario, Canada. Runs under Windows on a 386 or 486 PC and under Motif on a Silicon Graphics workstation. 

Tel. 612-683-3688, fax 612-683-3099, e-mail mcole cray.com DGauss for density functional theory calculations with nonlocal, SCF corrections, and geometry optimization. Cadpac 5.0 for ab initio calculations. MNDO90 for semiempirical molecular orbital calculations. A package with a graphics front end for structure input and visualizations of electron density, electrostatic potentials, and molecular orbitals. Silicon Graphics and Macintosh (under X-Windows) networked to a Cray. 

Kenny, P.W. (2000) Hydrogen bonding, electrostatic potential, and molecular design. Journal of Chemical Information and Modeling, 49, 1234—1244. 

ELECTROSTATIC POTENTIAL AND MOLECULAR REACTIVITY 9.3.1 Some Background... 

The ligand overlap techniques we have considered so far use distances between ligand centers to determine potential pharmacophores. An alternative technique is to use overlap or difference measures of more continuous molecular properties, such as molecular electrostatic potential and molecular volume,... 

The possibilities for the application for neural networks in chemistry arc huge [10. They can be used for various tasks for the classification of structures or reactions, for establishing spcctra-strncturc correlations, for modeling and predicting biological activities, or to map the electrostatic potential on molecular surfaces. 

Hodgkin E E and W G Richards 1987. Molecular Similarity Based on Electrostatic Potential and Electri Field. International Journal of Quantum Chemistry. Quantum Biology Symposia 14 105-110. 

Many molecular properties can be related directly to the wave function or total electron density. Some examples are dipole moments, polarizability, the electrostatic potential, and charges on atoms. 

Functionalized polyelectrolytes are promising candidates for photoinduced ET reaction systems. In recent years, much attention has been focused on modifying the photophysical and photochemical processes by use of polyelectrolyte systems, because dramatic effects are often brought about by the interfacial electrostatic potential and/or the existence of microphase structures in such systems [10, 11], A characteristic feature of polymers as reaction media, in general, lies in the potential that they make a wider variety of molecular designs possible than the conventional organized molecular assemblies such as surfactant micelles and vesicles. From a practical point of view, polymer systems have a potential advantage in that polymers per se can form film and may be assembled into a variety of devices and systems with ease. 

Lavery, R., S. Corbin, and B. Pullman. 1982. The Molecular Electrostatic Potential and Steric Accessibility of C-DNA. Theor. Chim. Acta 60, 513. 

Murray, J. S., S. G. Gagarin, and P. Politzer. 1995. Representation of Cg0 Solubilities in Terms of Computed Molecular Surface Electrostatic Potentials and Areas. J. Phys. Chem. 99,12081. 

Politzer, P., and I. S. Murray. 1991. Molecular Electrostatic Potentials and Chemical Reactivity. In Reviews in Computational Chemistry. K. B. Lipkowitz and D. B. Boyd, eds. VCH Publishers, New York. 

Our focus in this chapter has been upon the relationship of the electrostatic potential to molecular interactive behavior. However the significance of V(r) goes far beyond, as we shall briefly point out. A more detailed overview, with relevant references, has been given by Politzer and Murray [47]. 

Peter Politzer and Jane S. Murray, Molecular Electrostatic Potentials and Chemical Reactivity. 

An interesting consequence of the highly nonuniform electrostatic potential and distribution of the molecular species is that the local activity coefficients of the chemical species taking part in chemical equilibria depend on their exact location at the interface. As an example, Figure 2.8 shows that the oxidation fraction of the osmium sites is a nonuniform function of the distance to the electrode. The consequences of this finding for the electrochemical response will be discussed in Section 2.3.4. 

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