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Hydrogen Bonding, Electrostatic Potential, and Molecular Design
Journal of Chemical Information and Modeling, 2009The V(alpha)(r) descriptor was introduced and shown to be an effective and useful predictor of hydrogen bond acidity. V(alpha)(r) is defined as the electrostatic potential at a distance, r, from the donor hydrogen on an axis defined by the nuclei of the hydrogen atom and the atom to which it is bonded.
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A molecular electrostatic-potential study of acesulfame
Analytica Chimica Acta, 1988Abstract Molecular electrostatic-potential maps are reported for the anionic and neutral forms of acesulfame (6-methyl-1,2,3-oxathiazin-4(3 H )-one-2,2-dioxide), a sweetener structurally similar to saccharin. The maps generated by methods based on a minimum basis set (STO-3G) and on a polarization basis set (3-21G*) are almost identical with respect ...
Thomas J. Venanzi, Carol A. Venanzi
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Topological analysis of the molecular electrostatic potential
The Journal of Chemical Physics, 1999The topology of the molecular electrostatic potential of 18 molecules, calculated in the framework of Kohn–Sham density functional theory, is studied. For the location of the different kinds of critical points a newly developed search algorithm is applied. A chemical interpretation of the critical points in terms of lone pairs, π bonds, hybrid orbitals
Martin Leboeuf +3 more
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Molecular electrostatic potentials and noncovalent interactions
WIREs Computational Molecular Science, 2017σ‐Holes and π‐holes are two types of regions of lower electronic density that are frequently found in molecules. There are often positive electrostatic potentials associated with them, through which the molecule can interact attractively with negative sites to form noncovalent bonds.
Jane S. Murray, Peter Politzer
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Topography of approximate molecular electrostatic potentials
Proceedings / Indian Academy of Sciences, 1994A new method is described for the approximation of the molecular electrostatic potential (MESP). This method is used for the study of the topography of small molecules. The critical points of the approximate and the exact MESP are compared. It is found that most of the critical points of the exact MESP are retained, but in regions where the exact MESP ...
Karl Jug, Christian Kölle
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Molecular Similarity Based on Atomic Electrostatic Potential
The Journal of Physical Chemistry A, 2007We propose a new similarity measure operating in the space spanned by the potential values, evaluated at atoms constituting the benzene ring and the COOH group in para-substituted benzoic acids and at benzene ring atoms in monosubstituted benzenes. The similarity measures are equivalent to the Euclidean distance between points in that space.
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Electrostatic molecular potentials: Mulliken approximation
International Journal of Quantum Chemistry, 1975AbstractThe electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full ab initio treatment. Other related possible simplifications are also discussed.
Ramón Carbó, Miguel Martin
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Molecular electrostatic potentials: A topographical study
The Journal of Chemical Physics, 1992The topography of the molecular electrostatic potential (MESP) is studied for some small neutral molecules and OH− ion. Different kinds of critical points (CP’s) of rank 3 are identified and their occurrences are discussed. The correlation of these CP’s with the molecular structure is brought out.
Shridhar R. Gadre +2 more
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The Electrostatic Molecular Potential of the Nucleic Acids
1981One of the major advantages of the electrostatic molecular potential1,2 is to be a characteristic of the global, overall molecular reality, closely related to what a reactant “feels” upon approaching the substrate, at least to what it feels at not too close a distance.
Alberte Pullman, Bernard Pullman
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The molecular electrostatic potential and drug design
Journal of Molecular Structure: THEOCHEM, 1992Abstract The molecular electrostatic potential (MEP) is now a classical tool in chemical activity analysis, especially in drug design. In this paper we discuss, from different MEP applications in drug studies, significant results obtained over the last few years. This analysis led us to define how the MEP can be used in drug design, and the limits of
Gérard Pèpe +2 more
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